(2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 749824
• 分子式: C28H28ClF4N3O
• 平均质量: 533.9880328
• 单一同位素质量: 533.18570309
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1c(C(F)(F)F)cccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C28H28ClF4N3O/c29-22-9-5-6-19(14-22)17-36-18-23(35-16-21-8-1-3-10-24(21)28(31,32)33)15-26(36)27(37)34-13-12-20-7-2-4-11-25(20)30/h1-11,14,23,26,35H,12-13,15-18H2,(H,34,37)/t23-,26-/m0/s1
• InChIKey: PXRXIUVGVXAWEF-OZXSUGGESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-N-[2-(2-fluorophenyl)ethyl]-4-{[2-(trifluoromethyl)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.139068
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8856647
• LogD (pH = 7.4): 4.3210607
• Log P: 5.9673166
• 摩尔折射率: 137.4156 cm^3
• 极化性: 52.13864 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 6.57
• LOG S: -5.59
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9