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

• ChemBase编号: 483366
• 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)CCCCO)CC2)c(oc(c1)C)C
• Canonical SMILES: OCCCCN1C(=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(24)20-9-7-17-15(12-20)5-6-18(23)21(17)8-3-4-10-22/h11,15,17,22H,3-10,12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: GFCONELSMGLOLF-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2,5-dimethylfuran-3-carbonyl)-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2,5-dimethylfuran-3-carbonyl)-1-(4-hydroxybutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(2,5-dimethyl-3-furoyl)-1-(4-hydroxybutyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22309156
• LogD (pH = 7.4): 0.2230921
• Log P: 0.22309211
• 摩尔折射率: 95.9073 cm^3
• 极化性: 36.078938 Å^3
• 极化表面积: 73.99 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: 1
• Log P: 1.14
• LOG S: -2.71
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5