(2S,4R)-1-(1H-imidazol-2-ylmethyl)-N-(propan-2-yl)-4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 835294
• 分子式: C15H23N9O2
• 平均质量: 361.40222
• 单一同位素质量: 361.19747102
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC(=O)Cn1nnnc1)Cc1ncc[nH]1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1ncc[nH]1)NC(=O)Cn1cnnn1)C
• InChI: InChI=1S/C15H23N9O2/c1-10(2)19-15(26)12-5-11(6-23(12)7-13-16-3-4-17-13)20-14(25)8-24-9-18-21-22-24/h3-4,9-12H,5-8H2,1-2H3,(H,16,17)(H,19,26)(H,20,25)/t11-,12+/m1/s1
• InChIKey: RCBGDYJFCUNFIR-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(1H-imidazol-2-ylmethyl)-N-(propan-2-yl)-4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(1H-imidazol-2-ylmethyl)-N-isopropyl-4-[2-(1,2,3,4-tetrazol-1-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(1H-imidazol-2-ylmethyl)-N-isopropyl-4-[(1H-tetrazol-1-ylacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.612346
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.893594
• LogD (pH = 7.4): -2.2533863
• Log P: -2.2264996
• 摩尔折射率: 105.5344 cm^3
• 极化性: 35.39308 Å^3
• 极化表面积: 133.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -2.01
• LOG S: -1.43
• 极化表面积: 133.72 Å^2
• 可自由旋转的化学键: 7