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

• ChemBase编号: 744762
• 分子式: C21H23ClF3N3O
• 平均质量: 425.8750296
• 单一同位素质量: 425.14817471
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1c(C(F)(F)F)cccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H23ClF3N3O/c1-26-20(29)19-10-17(13-28(19)12-14-6-8-16(22)9-7-14)27-11-15-4-2-3-5-18(15)21(23,24)25/h2-9,17,19,27H,10-13H2,1H3,(H,26,29)/t17-,19-/m0/s1
• InChIKey: ITIKCDIJCBAOFX-HKUYNNGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5646105
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.73100436
• LogD (pH = 7.4): 2.1652923
• Log P: 3.8114803
• 摩尔折射率: 107.8316 cm^3
• 极化性: 41.057755 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.33
• LOG S: -3.23
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6