(2S,4R)-N-cycloheptyl-4-(1H-1,2,3,4-tetrazol-1-yl)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 848360
• 分子式: C21H27F3N6O2
• 平均质量: 452.4732896
• 单一同位素质量: 452.21475879
• SMILES: N1([C@H](C(=O)NC2CCCCCC2)C[C@@H](n2nnnc2)C1)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(cc1)OC(F)(F)F)n1cnnn1)NC1CCCCCC1
• InChI: InChI=1S/C21H27F3N6O2/c22-21(23,24)32-18-9-7-15(8-10-18)12-29-13-17(30-14-25-27-28-30)11-19(29)20(31)26-16-5-3-1-2-4-6-16/h7-10,14,16-17,19H,1-6,11-13H2,(H,26,31)/t17-,19+/m1/s1
• InChIKey: AEPXWJUKQJCHFC-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.196208
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5354898
• LogD (pH = 7.4): 3.7342246
• Log P: 3.825655
• 摩尔折射率: 119.9672 cm^3
• 极化性: 42.056908 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 4.31
• LOG S: -4.42
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6