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

• ChemBase编号: 530464
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: N1([C@H](C(=O)NC2CCCCCC2)C[C@@H](n2nnnc2)C1)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)NC1CCCCCC1)n1cnnn1
• InChI: InChI=1S/C22H32N6O/c1-2-17-9-11-18(12-10-17)14-27-15-20(28-16-23-25-26-28)13-21(27)22(29)24-19-7-5-3-4-6-8-19/h9-12,16,19-21H,2-8,13-15H2,1H3,(H,24,29)/t20-,21+/m1/s1
• InChIKey: WWGBSIXUASCQTJ-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.220565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6962101
• LogD (pH = 7.4): 3.157795
• Log P: 3.3525336
• 摩尔折射率: 126.5391 cm^3
• 极化性: 43.80716 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: 4.31
• LOG S: -4.18
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5