(2S,4R)-N-cycloheptyl-1-(3-phenylpropyl)-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 550039
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: n1(nnnc1)[C@@H]1C[C@H](N(C1)CCCc1ccccc1)C(=O)NC1CCCCCC1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1CCCc1ccccc1)n1cnnn1)NC1CCCCCC1
• InChI: InChI=1S/C22H32N6O/c29-22(24-19-12-6-1-2-7-13-19)21-15-20(28-17-23-25-26-28)16-27(21)14-8-11-18-9-4-3-5-10-18/h3-5,9-10,17,19-21H,1-2,6-8,11-16H2,(H,24,29)/t20-,21+/m1/s1
• InChIKey: PSALFHXPUIMHMA-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.04
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.73460823
• LogD (pH = 7.4): 2.4885097
• Log P: 3.1277733
• 摩尔折射率: 126.2529 cm^3
• 极化性: 43.811817 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.330386
• 质子受体: 5