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

• ChemBase编号: 549287
• 分子式: C27H34N6O2
• 平均质量: 474.59786
• 单一同位素质量: 474.27432436
• SMILES: N1([C@H](C(=O)NC2CCCCCC2)C[C@H](n2nnnc2)C1)Cc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccc(cc1)OCc1ccccc1)n1cnnn1)NC1CCCCCC1
• InChI: InChI=1S/C27H34N6O2/c34-27(29-23-10-6-1-2-7-11-23)26-16-24(33-20-28-30-31-33)18-32(26)17-21-12-14-25(15-13-21)35-19-22-8-4-3-5-9-22/h3-5,8-9,12-15,20,23-24,26H,1-2,6-7,10-11,16-19H2,(H,29,34)/t24-,26-/m0/s1
• InChIKey: KIAHSGGOXFHRIV-AHWVRZQESA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 1
• Log P: 4.97
• LOG S: -5.17

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.975967
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6094213
• LogD (pH = 7.4): 3.856748
• Log P: 3.9613452
• 摩尔折射率: 147.9727 cm^3
• 极化性: 52.308655 Å^3
• 极化表面积: 85.17 Å^2