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

• ChemBase编号: 503233
• 分子式: C23H27ClF3N3O2
• 平均质量: 469.9275896
• 单一同位素质量: 469.17438946
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1cc(C(F)(F)F)ccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H27ClF3N3O2/c1-32-10-9-28-22(31)21-12-20(15-30(21)14-16-5-7-19(24)8-6-16)29-13-17-3-2-4-18(11-17)23(25,26)27/h2-8,11,20-21,29H,9-10,12-15H2,1H3,(H,28,31)/t20-,21-/m0/s1
• InChIKey: AWBPTQRSJALRJU-SFTDATJTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.913
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6693213
• LogD (pH = 7.4): 2.0714102
• Log P: 3.764505
• 摩尔折射率: 118.8751 cm^3
• 极化性: 45.450634 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.63
• LOG S: -4.39
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8