(4aS,8aR)-6-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 630120
• 分子式: C16H27N7O2
• 平均质量: 349.43128
• 单一同位素质量: 349.22262314
• SMILES: n1nn(c(n1)C)CCC(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C16H27N7O2/c1-12-18-19-20-23(12)9-6-15(24)21-8-5-14-13(11-21)3-4-16(25)22(14)10-7-17-2/h13-14,17H,3-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: JFVGWUBIANQXIH-UONOGXRCSA-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)propanoyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanoyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: -1.29
• LOG S: -1.96

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.188674
• LogD (pH = 7.4): -4.1373353
• Log P: -2.007956
• 摩尔折射率: 105.4617 cm^3
• 极化性: 35.49688 Å^3
• 极化表面积: 96.25 Å^2