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

• ChemBase编号: 731189
• 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)NCc1c(C(F)(F)F)cccc1)Cc1c(Cl)cccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H27ClF3N3O2/c1-32-11-10-28-22(31)21-12-18(15-30(21)14-17-7-3-5-9-20(17)24)29-13-16-6-2-4-8-19(16)23(25,26)27/h2-9,18,21,29H,10-15H2,1H3,(H,28,31)/t18-,21-/m0/s1
• InChIKey: CKFHECHJBIAEMP-RXVVDRJESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.438429
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6856779
• LogD (pH = 7.4): 2.118415
• Log P: 3.764505
• 摩尔折射率: 118.8751 cm^3
• 极化性: 45.454994 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: -3.51
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8