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

• ChemBase编号: 527897
• 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)NCc1ccc(C(F)(F)F)cc1)Cc1c(Cl)cccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H23ClF3N3O/c1-26-20(29)19-10-17(13-28(19)12-15-4-2-3-5-18(15)22)27-11-14-6-8-16(9-7-14)21(23,24)25/h2-9,17,19,27H,10-13H2,1H3,(H,26,29)/t17-,19-/m0/s1
• InChIKey: NXEIUIDSOIEFBT-HKUYNNGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.905803
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.701471
• LogD (pH = 7.4): 2.081603
• Log P: 3.8114803
• 摩尔折射率: 107.8316 cm^3
• 极化性: 41.0621 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: -3.88
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6