(2S,4S)-4-amino-N-ethyl-1-[2-hydroxy-4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 505237
• 分子式: C15H19N7O3
• 平均质量: 345.35646
• 单一同位素质量: 345.1549375
• SMILES: N1(C(=O)c2c(cc(n3nnnc3)cc2)O)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(cc1O)n1cnnn1)N
• InChI: InChI=1S/C15H19N7O3/c1-2-17-14(24)12-5-9(16)7-21(12)15(25)11-4-3-10(6-13(11)23)22-8-18-19-20-22/h3-4,6,8-9,12,23H,2,5,7,16H2,1H3,(H,17,24)/t9-,12-/m0/s1
• InChIKey: OLUVSZBWFUHPHL-CABZTGNLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9603615
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.5295296
• LogD (pH = 7.4): -2.1058688
• Log P: -1.6782812
• 摩尔折射率: 91.6594 cm^3
• 极化性: 34.08077 Å^3
• 极化表面积: 139.26 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: 7
• 质子供体: 3
• Log P: -2.34
• LOG S: -0.45
• 极化表面积: 139.26 Å^2
• 可自由旋转的化学键: 4