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

• ChemBase编号: 569246
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: N1(C(=O)c2ccc(c3nn(nn3)C)cc2)[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)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C17H23N7O2/c1-10(2)19-16(25)14-8-13(18)9-24(14)17(26)12-6-4-11(5-7-12)15-20-22-23(3)21-15/h4-7,10,13-14H,8-9,18H2,1-3H3,(H,19,25)/t13-,14-/m0/s1
• InChIKey: XDUDBXIKHFMNLX-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.10546
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5770411
• LogD (pH = 7.4): -1.2438172
• Log P: 0.5011443
• 摩尔折射率: 119.7406 cm^3
• 极化性: 37.023853 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: -1.25
• LOG S: -2.05
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 4