(2S,4R)-N-methyl-4-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)amino]-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 513034
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c1(n(nnn1)c1ccccc1)N[C@@H]1C[C@H](N(C1)Cc1ncccc1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccccn1)Nc1nnnn1c1ccccc1
• InChI: InChI=1S/C19H22N8O/c1-20-18(28)17-11-15(13-26(17)12-14-7-5-6-10-21-14)22-19-23-24-25-27(19)16-8-3-2-4-9-16/h2-10,15,17H,11-13H2,1H3,(H,20,28)(H,22,23,25)/t15-,17+/m1/s1
• InChIKey: PVTPCJSDBBVDDQ-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-4-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)amino]-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-methyl-4-[(1-phenyl-1,2,3,4-tetrazol-5-yl)amino]-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-methyl-4-[(1-phenyl-1H-tetrazol-5-yl)amino]-1-(pyridin-2-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.530164
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.31875682
• LogD (pH = 7.4): 0.81740487
• Log P: 0.8294903
• 摩尔折射率: 107.728 cm^3
• 极化性: 40.385887 Å^3
• 极化表面积: 100.86 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: 2
• Log P: 0.12
• LOG S: -2.07
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 6