(2S,4S)-4-amino-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 836842
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: N1(C(=O)c2cc(n3nnnc3C)ccc2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C17H23N7O2/c1-10(2)19-16(25)15-8-13(18)9-23(15)17(26)12-5-4-6-14(7-12)24-11(3)20-21-22-24/h4-7,10,13,15H,8-9,18H2,1-3H3,(H,19,25)/t13-,15-/m0/s1
• InChIKey: SGXXVQSLKKVUHP-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.840123
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4766397
• LogD (pH = 7.4): -2.2745764
• Log P: -0.5369986
• 摩尔折射率: 98.538 cm^3
• 极化性: 37.02329 Å^3
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.68
• LOG S: -1.68
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 4