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

• ChemBase编号: 453434
• 分子式: C20H30F3N3O
• 平均质量: 385.4669096
• 单一同位素质量: 385.23409726
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1cc(C(F)(F)F)ccc1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@H]1C(=O)NC(C)C)NCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H30F3N3O/c1-13(2)11-26-12-17(9-18(26)19(27)25-14(3)4)24-10-15-6-5-7-16(8-15)20(21,22)23/h5-8,13-14,17-18,24H,9-12H2,1-4H3,(H,25,27)/t17-,18+/m1/s1
• InChIKey: HKFKYQHDNZOUST-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.799928
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.048083257
• LogD (pH = 7.4): 1.763399
• Log P: 3.5006487
• 摩尔折射率: 101.3258 cm^3
• 极化性: 38.768272 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.26
• LOG S: -3.77
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5