(4aS,8aR)-6-(1-ethyl-1H-pyrazole-5-carbonyl)-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 844056
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCCO)CC2)n(ncc1)CC
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccnn1CC
• InChI: InChI=1S/C18H28N4O3/c1-2-22-16(7-9-19-22)18(25)20-11-8-15-14(13-20)5-6-17(24)21(15)10-3-4-12-23/h7,9,14-15,23H,2-6,8,10-13H2,1H3/t14-,15+/m0/s1
• InChIKey: KJUAECHISUDYBD-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(1-ethyl-1H-pyrazole-5-carbonyl)-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-ethylpyrazole-3-carbonyl)-1-(4-hydroxybutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-1-(4-hydroxybutyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6116214
• LogD (pH = 7.4): -0.6116071
• Log P: -0.6116069
• 摩尔折射率: 106.624 cm^3
• 极化性: 36.09765 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.3
• LOG S: -1.94
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6