(4aS,8aR)-6-(2,5-dimethylfuran-3-carbonyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 625204
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCOC)CC2)c(oc(c1)C)C
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C19H28N2O4/c1-13-11-16(14(2)25-13)19(23)20-9-7-17-15(12-20)5-6-18(22)21(17)8-4-10-24-3/h11,15,17H,4-10,12H2,1-3H3/t15-,17+/m0/s1
• InChIKey: HSSHUUAFDIKSLL-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2,5-dimethylfuran-3-carbonyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2,5-dimethylfuran-3-carbonyl)-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(2,5-dimethyl-3-furoyl)-1-(3-methoxypropyl)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): 0.3488554
• LogD (pH = 7.4): 0.34885594
• Log P: 0.34885594
• 摩尔折射率: 96.0139 cm^3
• 极化性: 36.149063 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.0
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5