1-(pyrazin-2-yl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)acetyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 836864
• 分子式: C13H16N8O3
• 平均质量: 332.31794
• 单一同位素质量: 332.13453641
• SMILES: n1n[nH]c(n1)CC(=O)N1CC(C(=O)O)CN(c2nccnc2)CC1
• Canonical SMILES: O=C(N1CCN(CC(C1)C(=O)O)c1nccnc1)Cc1[nH]nnn1
• InChI: InChI=1S/C13H16N8O3/c22-12(5-10-16-18-19-17-10)21-4-3-20(7-9(8-21)13(23)24)11-6-14-1-2-15-11/h1-2,6,9H,3-5,7-8H2,(H,23,24)(H,16,17,18,19)
• InChIKey: VNCHAUNVCXWYRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrazin-2-yl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)acetyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(pyrazin-2-yl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)acetyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-pyrazin-2-yl-4-(1H-tetrazol-5-ylacetyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3997834
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -4.7059174
• LogD (pH = 7.4): -6.539682
• Log P: -1.7366669
• 摩尔折射率: 84.1082 cm^3
• 极化性: 30.296738 Å^3
• 极化表面积: 141.09 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: 8
• 质子供体: 2
• Log P: -1.93
• LOG S: -1.28
• 极化表面积: 141.09 Å^2
• 可自由旋转的化学键: 4