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

• ChemBase编号: 588179
• 分子式: C17H24F3N3O
• 平均质量: 343.3871696
• 单一同位素质量: 343.18714706
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1c(C(F)(F)F)cccc1)C(C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H24F3N3O/c1-11(2)23-10-13(8-15(23)16(24)21-3)22-9-12-6-4-5-7-14(12)17(18,19)20/h4-7,11,13,15,22H,8-10H2,1-3H3,(H,21,24)/t13-,15+/m1/s1
• InChIKey: CEQYVKOFRGIDDD-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.144752
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0575067
• LogD (pH = 7.4): 0.591931
• Log P: 2.2563455
• 摩尔折射率: 87.5816 cm^3
• 极化性: 33.28636 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -1.88
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4