(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 740876
• 分子式: C16H22N8O2
• 平均质量: 358.39828
• 单一同位素质量: 358.18657198
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cn3nnnc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1)Cn1cnnn1
• InChI: InChI=1S/C16H22N8O2/c25-15-2-1-12-8-22(16(26)9-23-11-19-20-21-23)5-4-14(12)24(15)6-3-13-7-17-10-18-13/h7,10-12,14H,1-6,8-9H2,(H,17,18)/t12-,14+/m0/s1
• InChIKey: QHFMZBFKTZVROF-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[2-(1,2,3,4-tetrazol-1-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(1H-tetrazol-1-ylacetyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8681617
• LogD (pH = 7.4): -2.1311479
• Log P: -2.0791423
• 摩尔折射率: 105.3418 cm^3
• 极化性: 34.98094 Å^3
• 极化表面积: 112.9 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: 6
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.24
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 5