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

• ChemBase编号: 497225
• 分子式: C20H27ClN6O
• 平均质量: 402.92098
• 单一同位素质量: 402.19348719
• SMILES: N1([C@H](C(=O)NC2CCCCCC2)C[C@@H](n2nnnc2)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(cc1)Cl)n1cnnn1)NC1CCCCCC1
• InChI: InChI=1S/C20H27ClN6O/c21-16-9-7-15(8-10-16)12-26-13-18(27-14-22-24-25-27)11-19(26)20(28)23-17-5-3-1-2-4-6-17/h7-10,14,17-19H,1-6,11-13H2,(H,23,28)/t18-,19+/m1/s1
• InChIKey: YOTBEGDZISIDMZ-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.551215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.070358
• LogD (pH = 7.4): 2.959433
• Log P: 2.998588
• 摩尔折射率: 121.7017 cm^3
• 极化性: 42.08804 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.99
• LOG S: -4.02
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5