![C38H49NO7 1- Pyrrolidinedodecanoic Acid, 2- [[BIS (4-methoxyphenyl) phenylm ethoxy] methyl] -4-hydroxy-λ-oxo-, (2S, 4R)-(ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C38H49NO7 1- Pyrrolidinedodecanoic Acid, 2- [[BIS (4-methoxyphenyl) phenylm ethoxy] methyl] -4-hydroxy-λ-oxo-, (2s, 4r)-(Aci)](https://cdn.globalso.com/nvchem/C38H49NO7-1-Pyrrolidinedodecanoic-acid.jpg)
C38H49NO7 1- Pyrrolidinedodecanoic Acid, 2- [[BIS (4-methoxyphenyl) phenylm ethoxy] methyl] -4-hydroxy-λ-oxo-, (2S, 4R)-(ACI)
| Sifat fizikal utama | Nilai | Keadaan |
| Berat molekul | 631.80 | - |
| Titik mendidih (diramalkan) | 779.4 ± 60.0 ° C. | Tekan: 760 Torr |
| Ketumpatan (diramalkan) | 1.154 ± 0.06 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr |
| PKA (diramalkan) | 4.78 ± 0.10 | Tempatan yang paling berasid: 25 ° C |
Smiles Canonical O = C (O) CCCCCCCCC (= O) N1CC (O) CC1COC (C = 2C = CC = CC2) (C3 = CC = C (OC) C = C3) C4 = CC = C (OC) C = C4
Isomerik Smiles C (OC [C@H] 1N (C (CCCCCCCCCC (O) = O) = O) C [C@H] (O) C1) (C2 = CC = C (OC) C = C2)
Inchi
Inchi = 1S/C38H49NO7/C1-44-34-22-18-30 (19-23-34) 38 (29-14-10-9-11-15-29,31-20-24-35 (45-2) 25-21-31) (402) (42) (402) 43/3-28-28-28H2-28H20H20, 3-28
Kunci Inchi
Ceyltmdxadtbel-jhousysjsa-n
1 nama lain untuk bahan ini
(2S, 4R) -2-[BIS (4-methoxyphenyl) phenylmethoxy] metil] -4-hydroxy-λ-oxo-1-pyrrolidinedodecanoic acid (ACI)
| Hartanah tersedia |
| Biologi |
| Kimia |
| Ketumpatan |
| Lipinski |
| Struktur berkaitan |
| Haba |
Biologi
| Harta | Nilai | Keadaan | Sumber |
| Faktor Biokonsentrasi | 2.46 x 105 | pH 1; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 2.46 x 105 | pH 2; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 2.42 x 105 | pH 3; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 2.11 x 105 | pH 4; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 92400 | pH 5; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 14000 | pH 6; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1510 | pH 7; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 192 | pH 8; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 58.6 | pH 9; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 45.3 | 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 | 2.52 x 105 | pH 1; Temp: 25 ° C. | (1) ACD |
| KOC | 2.51 x 105 | pH 2; Temp: 25 ° C. | (1) ACD |
| KOC | 2.47 x 105 | pH 3; Temp: 25 ° C. | (1) ACD |
| KOC | 2.16 x 105 | pH 4; Temp: 25 ° C. | (1) ACD |
| KOC | 94500 | pH 5; Temp: 25 ° C. | (1) ACD |
| KOC | 14300 | pH 6; Temp: 25 ° C. | (1) ACD |
| KOC | 1550 | pH 7; Temp: 25 ° C. | (1) ACD |
| KOC | 196 | pH 8; Temp: 25 ° C. | (1) ACD |
| KOC | 59.9 | pH 9; Temp: 25 ° C. | (1) ACD |
| KOC | 46.3 | pH 10; Temp: 25 ° C. | (1) ACD |
| logd | 7.40 | pH 1; Temp: 25 ° C. | (1) ACD |
| Harta | Nilai | Keadaan | Sumber |
| logd | 7.40 | pH 2; Temp: 25 ° C. | (1) ACD |
| logd | 7.39 | pH 3; Temp: 25 ° C. | (1) ACD |
| logd | 7.33 | pH 4; Temp: 25 ° C. | (1) ACD |
| logd | 6.97 | pH 5; Temp: 25 ° C. | (1) ACD |
| logd | 6.15 | pH 6; Temp: 25 ° C. | (1) ACD |
| logd | 5.19 | pH 7; Temp: 25 ° C. | (1) ACD |
| logd | 4.29 | pH 8; Temp: 25 ° C. | (1) ACD |
| logd | 3.77 | pH 9; Temp: 25 ° C. | (1) ACD |
| logd | 3.66 | pH 10; Temp: 25 ° C. | (1) ACD |
| logp | 7.397 ± 0.598 | Temp: 25 ° C. | (1) ACD |
| Kelarutan intrinsik massa | 1.3 x 10-4 g/l | Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 1.3 x 10-4 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 1.3 x 10-4 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 1.3 x 10-4 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 1.5 x 10-4 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 3.5 x 10-4 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 2.3 x 10-3 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 0.021 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 0.17 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 0.55 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 0.69 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 1.3 x 10-3 g/l | Air yang tidak disengajakan pH 5.73; Temp: 25 ° C. | (1) ACD |
| Kelarutan intrinsik molar | 2.1 x 10-7 mol/l | Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 2.1 x 10-7 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 2.1 x 10-7 mol/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 2.1 x 10-7 mol/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 2.4 x 10-7 mol/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 5.5 x 10-7 mol/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 3.6 x 10-6 mol/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 3.4 x 10-5 mol/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 2.7 x 10-4 mol/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 8.7 x 10-4 mol/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Harta | Nilai | Keadaan | Sumber |
| Kelarutan molar | 1.1 x 10-3 mol/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 2.1 x 10-6 mol/l | Air yang tidak disengajakan pH 5.73; Temp: 25 ° C. | (1) ACD |
| Berat molekul | 631.80 | ||
| PKA | 4.78 ± 0.10 | Tempatan yang paling berasid: 25 ° C | (1) ACD |
| PKA | -2.31 ± 0.60 | Tempatan paling asas: 25 ° C | (1) ACD |
| Tekanan wap | 1.42 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 | 1.154 ± 0.06 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr | (1) ACD |
| Jumlah molar | 547.3 ± 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 | 20 | (1) ACD | |
| H penerima | 8 | (1) ACD | |
| H penderma | 2 | (1) ACD | |
| H penderma/penerima jumlah | 10 | (1) ACD | |
| logp | 7.397 ± 0.598 | Temp: 25 ° C. | (1) ACD |
| Berat molekul | 631.80 |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Struktur berkaitan
| Harta | Nilai | Keadaan | Sumber |
| Kawasan permukaan kutub | 106 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 | 779.4 ± 60.0 ° C. | Tekan: 760 Torr | (1) ACD |
| Entalpi pengewapan | 118.97 ± 3.0 kJ/mol | Tekan: 760 Torr | (1) ACD |
| Titik kilat | 425.2 ± 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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