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

• ChemBase编号: 828309
• 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)Cc1cc(Cl)ccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H27ClF3N3O2/c1-32-9-8-28-22(31)21-12-20(15-30(21)14-17-5-3-7-19(24)11-17)29-13-16-4-2-6-18(10-16)23(25,26)27/h2-7,10-11,20-21,29H,8-9,12-15H2,1H3,(H,28,31)/t20-,21-/m0/s1
• InChIKey: WFOPJNHILWZHEQ-SFTDATJTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.912997
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.66824937
• LogD (pH = 7.4): 2.0713503
• Log P: 3.764505
• 摩尔折射率: 118.8751 cm^3
• 极化性: 45.45121 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: -4.37
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8