(2S,4R)-4-amino-1-{2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 829245
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)C(=O)Cc1ccc(n2nnnc2C)cc1
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C18H25N7O2/c1-11(2)20-18(27)16-9-14(19)10-24(16)17(26)8-13-4-6-15(7-5-13)25-12(3)21-22-23-25/h4-7,11,14,16H,8-10,19H2,1-3H3,(H,20,27)/t14-,16+/m1/s1
• InChIKey: LSRMHGZIQCVVAB-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431585
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4965448
• LogD (pH = 7.4): -2.2947507
• Log P: -0.5568332
• 摩尔折射率: 102.5894 cm^3
• 极化性: 39.067974 Å^3
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.26
• LOG S: -3.0
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 5