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

• ChemBase编号: 704491
• 分子式: C15H19N7O3
• 平均质量: 345.35646
• 单一同位素质量: 345.1549375
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)C(=O)COc1ccc(n2nnnc2)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)COc1ccc(cc1)n1cnnn1)N
• InChI: InChI=1S/C15H19N7O3/c1-17-15(24)13-6-10(16)7-21(13)14(23)8-25-12-4-2-11(3-5-12)22-9-18-19-20-22/h2-5,9-10,13H,6-8,16H2,1H3,(H,17,24)/t10-,13-/m0/s1
• InChIKey: KYLUBOKLSAUENZ-GWCFXTLKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.353817
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.710421
• LogD (pH = 7.4): -3.5085983
• Log P: -1.7707171
• 摩尔折射率: 90.2215 cm^3
• 极化性: 34.351906 Å^3
• 极化表面积: 128.26 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: 7
• 质子供体: 2
• Log P: -1.76
• LOG S: -1.52
• 极化表面积: 128.26 Å^2
• 可自由旋转的化学键: 5