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

• ChemBase编号: 694157
• 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)NCc1ccc(C(F)(F)F)cc1)Cc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H24F3N3O/c1-25-20(28)19-11-18(14-27(19)13-16-5-3-2-4-6-16)26-12-15-7-9-17(10-8-15)21(22,23)24/h2-10,18-19,26H,11-14H2,1H3,(H,25,28)/t18-,19+/m1/s1
• InChIKey: IXDKYODIVIJWTN-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.68453
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.007343637
• LogD (pH = 7.4): 1.4713192
• 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: -3.28
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6