(4aS,8aS)-2-cyclobutanecarbonyl-7-(1-methyl-1H-pyrazole-4-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 559369
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCN(C(=O)C2CCC2)C3)O)cn(nc1)C
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1cnn(c1)C)O)C1CCC1
• InChI: InChI=1S/C18H26N4O3/c1-20-10-14(9-19-20)17(24)22-8-6-18(25)5-7-21(11-15(18)12-22)16(23)13-3-2-4-13/h9-10,13,15,25H,2-8,11-12H2,1H3/t15-,18-/m0/s1
• InChIKey: XRNMDLKLPMFSAD-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-cyclobutanecarbonyl-7-(1-methyl-1H-pyrazole-4-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-cyclobutanecarbonyl-7-(1-methylpyrazole-4-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-(cyclobutylcarbonyl)-7-[(1-methyl-1H-pyrazol-4-yl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70692325
• LogD (pH = 7.4): -0.706909
• Log P: -0.70690876
• 摩尔折射率: 104.326 cm^3
• 极化性: 35.38031 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.17
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2