(4aS,8aR)-6-(2-methoxyacetyl)-1-[2-(5-methylfuran-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 463571
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1([C@H]2[C@H](CN(C(=O)COC)CC2)CCC1=O)CCc1oc(cc1)C
• Canonical SMILES: COCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccc(o1)C
• InChI: InChI=1S/C18H26N2O4/c1-13-3-5-15(24-13)7-10-20-16-8-9-19(18(22)12-23-2)11-14(16)4-6-17(20)21/h3,5,14,16H,4,6-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: LNXJVSTZQLGJBP-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-methoxyacetyl)-1-[2-(5-methylfuran-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-methoxyacetyl)-1-[2-(5-methylfuran-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(methoxyacetyl)-1-[2-(5-methyl-2-furyl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 19.83356
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.18755187
• LogD (pH = 7.4): -0.18755162
• Log P: -0.18755162
• 摩尔折射率: 90.0937 cm^3
• 极化性: 34.594276 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: -2.9
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5