![C41H39NO6 1-pyrrolidinecarboxylic acid, 2-[[bis (4-methoxyphenyl) phenylm ethoxy] methyl] -4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S, 4R)-](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H39NO6 1-pyrrolidinecarboxylic acid, 2-[[bis (4-methoxyphenyl) phenylm ethoxy] methyl] -4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S, 4R)](https://cdn.globalso.com/nvchem/C41H39NO6-1-Pyrrolidinecarboxylic-acid.jpg)
C41H39NO6 1-pyrrolidinecarboxylic acid, 2-[[bis (4-methoxyphenyl) phenylm ethoxy] methyl] -4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S, 4R)-
| Sifat fizikal utama | Nilai | Keadaan |
| Berat molekul | 641.75 | - |
| Titik mendidih (diramalkan) | 768.7 ± 60.0 ° C. | Tekan: 760 Torr |
| Ketumpatan (diramalkan) | 1.237 ± 0.06 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr |
| PKA (diramalkan) | 14.50 ± 0.40 | Tempatan yang paling berasid: 25 ° C |
Smiles Canonical O = C (OCC1C = 2C = CC = CC2C = 3C = CC = CC31) N4CC (O) CC4COC (C = 5C = CC = CC5) (C6 = C = C (OC) C = C6)
Isomerik Smiles C (OC [C@H] 1N (C (OCC2C = 3C (C = 4C2 = CC = CC4) = CC = CC3) = O) C [C@H] (O) C1)
Inchi
Inchi = 1S/C41H39NO6/C1-45-33-20-16-29 (17-21-33) 41 (28-10-4-3-5-11-28,30-18-22-34 (46-2) 44) 47-27-39-37-14-8-6-12-35 (37) 36-13-7-9-15-38 (36) 39/H3-23,31-32,39,43h, 24-27H2,1-2H3/
Kunci Inchi
QPXSKGJQEBDWES-AJQTZOPKSA-N
2 nama lain untuk bahan ini
Asid 1-pyrrolidinecarboxylic, 2-[[bis-methoxyphenyl) phenylmethoxy] metil] -4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S-trans)-(ZCI); 9H-fluoren-9-ylmethyl (2S, 4R) -2-[[bis (4-methoxyphenyl) phenylmethoxy] metil] -4-hydroxy-1-pyrrolidinecarboxylate (ACI)
| Hartanah tersedia |
| Biologi |
| Kimia |
| Ketumpatan |
| Lipinski |
| Struktur berkaitan |
| Haba |
Biologi
| Harta | Nilai | Keadaan | Sumber |
| Faktor Biokonsentrasi | 1.00 x 106 | pH 1; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.00 x 106 | pH 2; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.00 x 106 | pH 3; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.00 x 106 | pH 4; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.00 x 106 | pH 5; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.00 x 106 | pH 6; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.00 x 106 | pH 7; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.00 x 106 | pH 8; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.00 x 106 | pH 9; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.00 x 106 | pH 10; Temp: 25 ° C. | (1) ACD |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kimia
| Harta | Nilai | Keadaan | Sumber |
| KOC | 7.70 x 105 | pH 1; Temp: 25 ° C. | (1) ACD |
| KOC | 7.70 x 105 | pH 2; Temp: 25 ° C. | (1) ACD |
| KOC | 7.70 x 105 | pH 3; Temp: 25 ° C. | (1) ACD |
| KOC | 7.70 x 105 | pH 4; Temp: 25 ° C. | (1) ACD |
| KOC | 7.70 x 105 | pH 5; Temp: 25 ° C. | (1) ACD |
| KOC | 7.70 x 105 | pH 6; Temp: 25 ° C. | (1) ACD |
| KOC | 7.70 x 105 | pH 7; Temp: 25 ° C. | (1) ACD |
| KOC | 7.70 x 105 | pH 8; Temp: 25 ° C. | (1) ACD |
| KOC | 7.70 x 105 | pH 9; Temp: 25 ° C. | (1) ACD |
| KOC | 7.70 x 105 | pH 10; Temp: 25 ° C. | (1) ACD |
| Harta | Nilai | Keadaan | Sumber |
| logd | 8.29 | pH 1; Temp: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 2; Temp: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 3; Temp: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 4; Temp: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 5; Temp: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 6; Temp: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 7; Temp: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 8; Temp: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 9; Temp: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 10; Temp: 25 ° C. | (1) ACD |
| logp | 8.289 ± 0.729 | Temp: 25 ° C. | (1) ACD |
| Kelarutan intrinsik massa | 4.7 x 10-6 g/l | Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 4.7 x 10-6 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 4.7 x 10-6 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 4.7 x 10-6 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 4.7 x 10-6 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 4.7 x 10-6 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 4.7 x 10-6 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 4.7 x 10-6 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 4.7 x 10-6 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 4.7 x 10-6 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 4.7 x 10-6 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 4.7 x 10-6 g/l | Air yang tidak disengajakan pH 7.00; Temp: 25 ° C. | (1) ACD |
| Kelarutan intrinsik molar | 7.3 x 10-9 mol/l | Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 7.3 x 10-9 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 7.3 x 10-9 mol/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 7.3 x 10-9 mol/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 7.3 x 10-9 mol/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 7.3 x 10-9 mol/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 7.3 x 10-9 mol/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 7.3 x 10-9 mol/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 7.3 x 10-9 mol/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Harta | Nilai | Keadaan | Sumber |
| Kelarutan molar | 7.3 x 10-9 mol/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 7.3 x 10-9 mol/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 7.3 x 10-9 mol/l | Air yang tidak disengajakan pH 7.00; Temp: 25 ° C. | (1) ACD |
| Berat molekul | 641.75 | ||
| PKA | 14.50 ± 0.40 | Tempatan yang paling berasid: 25 ° C | (1) ACD |
| PKA | -3.24 ± 0.60 | Tempatan paling asas: 25 ° C | (1) ACD |
| Tekanan wap | 7.42 x 10-25 Torr | Temp: 25 ° C. | (1) ACD |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Ketumpatan
| Harta | Nilai | Keadaan | Sumber |
| Ketumpatan | 1.237 ± 0.06 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr | (1) ACD |
| Jumlah molar | 518.4 ± 3.0 cm3/mol | Temp: 20 ° C; Tekan: 760 Torr | (1) ACD |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Harta | Nilai | Keadaan | Sumber |
| Ikatan bebas berputar | 12 | (1) ACD | |
| H penerima | 7 | (1) ACD | |
| H penderma | 1 | (1) ACD | |
| H penderma/penerima jumlah | 8 | (1) ACD | |
| logp | 8.289 ± 0.729 | Temp: 25 ° C. | (1) ACD |
| Berat molekul | 641.75 |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Struktur berkaitan
| Harta | Nilai | Keadaan | Sumber |
| Kawasan permukaan kutub | 77.5 A2 | (1) ACD | |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Haba
| Harta | Nilai | Keadaan | Sumber |
| Titik mendidih | 768.7 ± 60.0 ° C. | Tekan: 760 Torr | (1) ACD |
| Entalpi pengewapan | 117.42 ± 3.0 kJ/mol | Tekan: 760 Torr | (1) ACD |
| Titik kilat | 418.7 ± 32.9 ° C. | (1) ACD |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spektrum tersedia
1H NMR
13C NMR
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