C20H21NO4 1-pyrrolidinecarboxylic acid, 4-hydroxy-2- (hydroxymethyl)-, 9H- fluoren-9-ylmethyl ester, (2s, 4r)-(9ci, aci)

C20H21NO4 1-pyrrolidinecarboxylic asid, 4-hydroxy-2- (hydroxymethyl)-, 9H- fluoren-9-ylmethyl ester, (2S, 4R)-(9CI, ACI)

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Sifat fizikal

Sifat fizikal utama	Nilai	Keadaan
Berat molekul	339.39	-
Titik mendidih (diramalkan)	549.8 ± 40.0 ° C.	Tekan: 760 Torr
Ketumpatan (diramalkan)	1.318 ± 0.06 g/cm3	Temp: 20 ° C; Tekan: 760 Torr
PKA (diramalkan)	14.53 ± 0.40	Tempatan yang paling berasid: 25 ° C

Nama dan pengenal lain

Smiles Canonical O = C (OCC1C = 2C = CC = CC2C = 3C = CC = CC31) N4CC (O) CC4CO
Isomeric Smiles C (OC (= O) N1 [C@H] (CO) C [C @@ H] (O) C1) C2C = 3C (C = 4C2 = CC = CC4) = CC = CC3
Inchi
Inchi = 1S/C20H21NO4/C22-11-13-9-14 (23) 10-21 (13) 20 (24) 25-12-19-17-7-3-1-5-15 (17) 16-6-2-4-8-18 (16) 19/H1-8,13-14,22-23
H2/T13-, 14+/M0/S1
Kunci Inchi
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3 nama lain untuk bahan ini
Asid 1-pyrrolidinecarboxylic, 4-hydroxy-2- (hydroxymethyl)-, 9H-fluoren-9-ylmethyl ester, (2S-trans)-(ZCI); 9H-fluoren-9-ylmethyl (2S, 4R) -4-hydroxy-2- (hydroxymethyl) -1-pyrrolidinecarboxylate (ACI); (3r, 5s) -n-fmoc-3-hydroxypyrrolidine-5-methanol

Sifat yang diramalkan

Hartanah tersedia

Biologi

Kimia

Ketumpatan

Lipinski

Struktur berkaitan

Haba

Biologi

Harta	Nilai	Keadaan	Sumber
Faktor Biokonsentrasi	49.6	pH 1; Temp: 25 ° C.	(1) ACD
Faktor Biokonsentrasi	49.6	pH 2; Temp: 25 ° C.	(1) ACD
Faktor Biokonsentrasi	49.6	pH 3; Temp: 25 ° C.	(1) ACD
Faktor Biokonsentrasi	49.6	pH 4; Temp: 25 ° C.	(1) ACD
Faktor Biokonsentrasi	49.6	pH 5; Temp: 25 ° C.	(1) ACD
Faktor Biokonsentrasi	49.6	pH 6; Temp: 25 ° C.	(1) ACD
Faktor Biokonsentrasi	49.6	pH 7; Temp: 25 ° C.	(1) ACD
Faktor Biokonsentrasi	49.6	pH 8; Temp: 25 ° C.	(1) ACD
Faktor Biokonsentrasi	49.6	pH 9; Temp: 25 ° C.	(1) ACD
Faktor Biokonsentrasi	49.6	pH 10; Temp: 25 ° C.	(1) ACD

Kimia

Harta	Nilai	Keadaan	Sumber
KOC	569	pH 1; Temp: 25 ° C.	(1) ACD
KOC	569	pH 2; Temp: 25 ° C.	(1) ACD
KOC	569	pH 3; Temp: 25 ° C.	(1) ACD
KOC	569	pH 4; Temp: 25 ° C.	(1) ACD
KOC	569	pH 5; Temp: 25 ° C.	(1) ACD
KOC	569	pH 6; Temp: 25 ° C.	(1) ACD
KOC	569	pH 7; Temp: 25 ° C.	(1) ACD
KOC	569	pH 8; Temp: 25 ° C.	(1) ACD
KOC	569	pH 9; Temp: 25 ° C.	(1) ACD
KOC	569	pH 10; Temp: 25 ° C.	(1) ACD

Harta	Nilai	Keadaan	Sumber
logd	2.53	pH 1; Temp: 25 ° C.	(1) ACD
logd	2.53	pH 2; Temp: 25 ° C.	(1) ACD
logd	2.53	pH 3; Temp: 25 ° C.	(1) ACD
logd	2.53	pH 4; Temp: 25 ° C.	(1) ACD
logd	2.53	pH 5; Temp: 25 ° C.	(1) ACD
logd	2.53	pH 6; Temp: 25 ° C.	(1) ACD
logd	2.53	pH 7; Temp: 25 ° C.	(1) ACD
logd	2.53	pH 8; Temp: 25 ° C.	(1) ACD
logd	2.53	pH 9; Temp: 25 ° C.	(1) ACD
logd	2.53	pH 10; Temp: 25 ° C.	(1) ACD
logp	2.534 ± 0.636	Temp: 25 ° C.	(1) ACD
Kelarutan intrinsik massa	0.078 g/l	Temp: 25 ° C.	(1) ACD
Kelarutan Massa	0.078 g/l	pH 1; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	0.078 g/l	pH 2; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	0.078 g/l	pH 3; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	0.078 g/l	pH 4; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	0.078 g/l	pH 5; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	0.078 g/l	pH 6; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	0.078 g/l	pH 7; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	0.078 g/l	pH 8; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	0.078 g/l	pH 9; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	0.078 g/l	pH 10; Temp: 25 ° C.	(1) ACD
Kelarutan Massa	0.078 g/l	Air yang tidak disengajakan pH 7.00; Temp: 25 ° C.	(1) ACD
Kelarutan intrinsik molar	2.3 x 10-4 mol/l	Temp: 25 ° C.	(1) ACD
Kelarutan molar	2.3 x 10-4 mol/l	pH 1; Temp: 25 ° C.	(1) ACD
Kelarutan molar	2.3 x 10-4 mol/l	pH 2; Temp: 25 ° C.	(1) ACD
Kelarutan molar	2.3 x 10-4 mol/l	pH 3; Temp: 25 ° C.	(1) ACD
Kelarutan molar	2.3 x 10-4 mol/l	pH 4; Temp: 25 ° C.	(1) ACD
Kelarutan molar	2.3 x 10-4 mol/l	pH 5; Temp: 25 ° C.	(1) ACD
Kelarutan molar	2.3 x 10-4 mol/l	pH 6; Temp: 25 ° C.	(1) ACD
Kelarutan molar	2.3 x 10-4 mol/l	pH 7; Temp: 25 ° C.	(1) ACD
Kelarutan molar	2.3 x 10-4 mol/l	pH 8; Temp: 25 ° C.	(1) ACD

Harta	Nilai	Keadaan	Sumber
Kelarutan molar	2.3 x 10-4 mol/l	pH 9; Temp: 25 ° C.	(1) ACD
Kelarutan molar	2.3 x 10-4 mol/l	pH 10; Temp: 25 ° C.	(1) ACD
Kelarutan molar	2.3 x 10-4 mol/l	Air yang tidak disengajakan pH 7.00; Temp: 25 ° C.	(1) ACD
Berat molekul	339.39
PKA	14.53 ± 0.40	Tempatan yang paling berasid: 25 ° C	(1) ACD
PKA	-3.10 ± 0.60	Tempatan paling asas: 25 ° C	(1) ACD
Tekanan wap	6.35 x 10-13 Torr	Temp: 25 ° C.	(1) ACD

Ketumpatan

Harta	Nilai	Keadaan	Sumber
Ketumpatan	1.318 ± 0.06 g/cm3	Temp: 20 ° C; Tekan: 760 Torr	(1) ACD
Jumlah molar	257.3 ± 3.0 cm3/mol	Temp: 20 ° C; Tekan: 760 Torr	(1) ACD

Lipinski

Harta	Nilai	Keadaan	Sumber
Ikatan bebas berputar	6		(1) ACD
H penerima	5		(1) ACD
H penderma	2		(1) ACD
H penderma/penerima jumlah	7		(1) ACD
logp	2.534 ± 0.636	Temp: 25 ° C.	(1) ACD
Berat molekul	339.39

Struktur berkaitan

Harta	Nilai	Keadaan	Sumber
Kawasan permukaan kutub	70.0 A2	(1) ACD

Haba

Harta	Nilai	Keadaan	Sumber
Titik mendidih	549.8 ± 40.0 ° C.	Tekan: 760 Torr	(1) ACD
Entalpi pengewapan	87.32 ± 3.0 kJ/mol	Tekan: 760 Torr	(1) ACD
Titik kilat	286.3 ± 27.3 ° C.		(1) ACD