(4aS,8aR)-6-(6-methyl-4-oxo-4H-pyran-2-carbonyl)-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 386372
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCC(C)C)CC2)cc(=O)cc(o1)C
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc(=O)cc(o1)C)C
• InChI: InChI=1S/C20H28N2O4/c1-13(2)6-9-22-17-7-8-21(12-15(17)4-5-19(22)24)20(25)18-11-16(23)10-14(3)26-18/h10-11,13,15,17H,4-9,12H2,1-3H3/t15-,17+/m0/s1
• InChIKey: LSMDYKCGAJBGGF-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1974705
• LogD (pH = 7.4): 1.1974717
• Log P: 1.1974717
• 摩尔折射率: 101.4601 cm^3
• 极化性: 38.102436 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 1.39
• LOG S: -3.02
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4