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

• ChemBase编号: 821423
• 分子式: C21H24F3N3O
• 平均质量: 391.4299696
• 单一同位素质量: 391.18714706
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1cc(C(F)(F)F)ccc1)Cc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H24F3N3O/c1-25-20(28)19-11-18(14-27(19)13-15-6-3-2-4-7-15)26-12-16-8-5-9-17(10-16)21(22,23)24/h2-10,18-19,26H,11-14H2,1H3,(H,25,28)/t18-,19-/m0/s1
• InChIKey: KAVBRHMLWQANTJ-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.833497
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.009893837
• LogD (pH = 7.4): 1.5079272
• Log P: 3.2074356
• 摩尔折射率: 103.0268 cm^3
• 极化性: 39.135777 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: 3.62
• LOG S: -3.27
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6