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

• ChemBase编号: 847892
• 分子式: C23H26F3N3O
• 平均质量: 417.4672496
• 单一同位素质量: 417.20279713
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1ccc(C(F)(F)F)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H26F3N3O/c1-27-22(30)21-12-19(28-13-15-6-8-18(9-7-15)23(24,25)26)14-29(21)20-10-16-4-2-3-5-17(16)11-20/h2-9,19-21,28H,10-14H2,1H3,(H,27,30)/t19-,21+/m1/s1
• InChIKey: VZPYWFIIVQQRFF-CTNGQTDRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.714894
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17259777
• LogD (pH = 7.4): 1.8418721
• Log P: 3.5957525
• 摩尔折射率: 110.7616 cm^3
• 极化性: 41.935516 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: 3.77
• LOG S: -4.31
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5