(2S,4R)-4-amino-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 732472
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c1(n(nnn1)c1ccccc1)N1[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: N[C@@H]1C[C@H](N(C1)c1nnnn1c1ccccc1)C(=O)NC(C)C
• InChI: InChI=1S/C15H21N7O/c1-10(2)17-14(23)13-8-11(16)9-21(13)15-18-19-20-22(15)12-6-4-3-5-7-12/h3-7,10-11,13H,8-9,16H2,1-2H3,(H,17,23)/t11-,13+/m1/s1
• InChIKey: PSTWUUIFULSGOI-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.16044
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.163383
• LogD (pH = 7.4): -1.3110735
• Log P: 0.8342381
• 摩尔折射率: 89.1274 cm^3
• 极化性: 33.538025 Å^3
• 极化表面积: 101.96 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: 5
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.51
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 4