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

• ChemBase编号: 744065
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc(=O)n(cc3)C)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccn(c(=O)c1)C)C
• InChI: InChI=1S/C19H27N3O3/c1-13(2)11-22-16-7-9-21(12-15(16)4-5-17(22)23)19(25)14-6-8-20(3)18(24)10-14/h6,8,10,13,15-16H,4-5,7,9,11-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: DIPPPHNUPMNUBR-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0855677
• LogD (pH = 7.4): 0.08556981
• Log P: 0.085569836
• 摩尔折射率: 96.6634 cm^3
• 极化性: 36.699272 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 0.38
• LOG S: -2.04
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3