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

• ChemBase编号: 654921
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CC(C)C)CC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc([nH]c1=O)C)C
• InChI: InChI=1S/C19H27N3O3/c1-12(2)10-22-16-8-9-21(11-14(16)5-7-17(22)23)19(25)15-6-4-13(3)20-18(15)24/h4,6,12,14,16H,5,7-11H2,1-3H3,(H,20,24)/t14-,16+/m0/s1
• InChIKey: WKVMMRHXJLKTPX-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1-(2-methylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-isobutyl-6-[(6-methyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.751429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21615227
• LogD (pH = 7.4): 0.21598442
• Log P: 0.2161557
• 摩尔折射率: 97.6609 cm^3
• 极化性: 36.699272 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.25
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3