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

• ChemBase编号: 478085
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3n[nH]c(=O)cc3)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(=O)[nH]n1)C
• InChI: InChI=1S/C17H24N4O3/c1-11(2)9-21-14-7-8-20(10-12(14)3-6-16(21)23)17(24)13-4-5-15(22)19-18-13/h4-5,11-12,14H,3,6-10H2,1-2H3,(H,19,22)/t12-,14+/m0/s1
• InChIKey: PWEWMWYBHWPGGI-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-methylpropyl)-6-(6-oxo-1,6-dihydropyridazine-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-methylpropyl)-6-(6-oxo-1H-pyridazine-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-isobutyl-6-[(6-oxo-1,6-dihydro-3-pyridazinyl)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): 0.072649226
• LogD (pH = 7.4): 0.07073567
• Log P: 0.07267453
• 摩尔折射率: 89.9545 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.85
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3