(4aS,8aR)-6-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 819794
• 分子式: C14H24N6O2
• 平均质量: 308.37936
• 单一同位素质量: 308.19607404
• SMILES: [C@]12(C(=O)O)[C@H](NCCC2)CCN(C1)CCCn1nnnc1C
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)CCCn1nnnc1C
• InChI: InChI=1S/C14H24N6O2/c1-11-16-17-18-20(11)8-3-7-19-9-4-12-14(10-19,13(21)22)5-2-6-15-12/h12,15H,2-10H2,1H3,(H,21,22)/t12-,14+/m1/s1
• InChIKey: QTJFMZVOQFJFRD-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[3-(5-methyl-1H-tetrazol-1-yl)propyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4700031
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.7898297
• LogD (pH = 7.4): -4.0235777
• Log P: -3.262523
• 摩尔折射率: 94.3621 cm^3
• 极化性: 31.344378 Å^3
• 极化表面积: 96.17 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: 0.12
• LOG S: -4.93
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5