(4aS,8aR)-6-(3-methoxypropanoyl)-1-[2-(5-methylfuran-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 782545
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCOC)CC2)CCC1=O)CCc1oc(cc1)C
• Canonical SMILES: COCCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccc(o1)C
• InChI: InChI=1S/C19H28N2O4/c1-14-3-5-16(25-14)7-11-21-17-8-10-20(18(22)9-12-24-2)13-15(17)4-6-19(21)23/h3,5,15,17H,4,6-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: LUAITQWZLGQUFU-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-methoxypropanoyl)-1-[2-(5-methylfuran-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3-methoxypropanoyl)-1-[2-(5-methylfuran-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-methoxypropanoyl)-1-[2-(5-methyl-2-furyl)ethyl]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): 0.049460717
• LogD (pH = 7.4): 0.04946112
• Log P: 0.049461123
• 摩尔折射率: 94.7931 cm^3
• 极化性: 36.427742 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.15
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6