(4aS,8aR)-1-(4-hydroxybutyl)-6-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 770335
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: N1(C(=O)C2=NNC(=O)CC2)C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C17H26N4O4/c22-10-2-1-8-21-14-7-9-20(11-12(14)3-6-16(21)24)17(25)13-4-5-15(23)19-18-13/h12,14,22H,1-11H2,(H,19,23)/t12-,14+/m0/s1
• InChIKey: XVMRQMNVOFJJLY-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(4-hydroxybutyl)-6-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.642274
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.409811
• LogD (pH = 7.4): -1.4098322
• Log P: -1.4098102
• 摩尔折射率: 90.9426 cm^3
• 极化性: 34.929966 Å^3
• 极化表面积: 102.31 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: 5
• 质子供体: 2
• Log P: -2.56
• LOG S: -0.88
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 5