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

• ChemBase编号: 584206
• 分子式: C21H27F3N6O
• 平均质量: 436.4738896
• 单一同位素质量: 436.21984417
• SMILES: N1([C@H](C(=O)NC2CCCCCC2)C[C@@H](n2nnnc2)C1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(cc1)C(F)(F)F)n1cnnn1)NC1CCCCCC1
• InChI: InChI=1S/C21H27F3N6O/c22-21(23,24)16-9-7-15(8-10-16)12-29-13-18(30-14-25-27-28-30)11-19(29)20(31)26-17-5-3-1-2-4-6-17/h7-10,14,17-19H,1-6,11-13H2,(H,26,31)/t18-,19+/m1/s1
• InChIKey: NMXZZGGYUNFSTO-MOPGFXCFSA-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-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-cycloheptyl-4-(1,2,3,4-tetrazol-1-yl)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4R)-N-cycloheptyl-4-(1H-tetrazol-1-yl)-1-[4-(trifluoromethyl)benzyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.767332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8590999
• LogD (pH = 7.4): 3.153161
• Log P: 3.272392
• 摩尔折射率: 122.8706 cm^3
• 极化性: 41.30149 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 4.16
• LOG S: -4.74
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5