(4aS,8aR)-1-butyl-6-(6-oxo-1,6-dihydropyridazine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 341278
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(=O)c2n[nH]c(=O)cc2)C[C@H]2[C@H](N(C(=O)CC2)CCCC)CC1
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C17H24N4O3/c1-2-3-9-21-14-8-10-20(11-12(14)4-7-16(21)23)17(24)13-5-6-15(22)19-18-13/h5-6,12,14H,2-4,7-11H2,1H3,(H,19,22)/t12-,14+/m0/s1
• InChIKey: HLSOQKIGXQEZDQ-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.696436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15224536
• LogD (pH = 7.4): 0.15033151
• Log P: 0.15227036
• 摩尔折射率: 90.0839 cm^3
• 极化性: 34.018707 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.0
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4