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

• ChemBase编号: 384040
• 分子式: C28H30N6O
• 平均质量: 466.5774
• 单一同位素质量: 466.24810961
• SMILES: n1(nnnc1)[C@@H]1C[C@H](N(C1)CCCc1ccccc1)C(=O)NC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1CCCc1ccccc1)n1cnnn1)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H30N6O/c35-28(30-27(23-14-6-2-7-15-23)24-16-8-3-9-17-24)26-19-25(34-21-29-31-32-34)20-33(26)18-10-13-22-11-4-1-5-12-22/h1-9,11-12,14-17,21,25-27H,10,13,18-20H2,(H,30,35)/t25-,26+/m1/s1
• InChIKey: RODAUQDDAVDDDQ-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.923846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.002619
• LogD (pH = 7.4): 3.7560031
• Log P: 4.3926473
• 摩尔折射率: 149.5331 cm^3
• 极化性: 52.68207 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.62
• LOG S: -5.48
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 9