(4aS,8aR)-6-[3-(furan-2-yl)propanoyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 718530
• 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)CCc3occc3)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1ccco1
• InChI: InChI=1S/C19H28N2O4/c1-24-12-3-10-21-17-9-11-20(14-15(17)5-7-19(21)23)18(22)8-6-16-4-2-13-25-16/h2,4,13,15,17H,3,5-12,14H2,1H3/t15-,17+/m0/s1
• InChIKey: GNRXFIDRZOZPTF-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[3-(furan-2-yl)propanoyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[3-(furan-2-yl)propanoyl]-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[3-(2-furyl)propanoyl]-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): 0.13856035
• LogD (pH = 7.4): 0.138561
• Log P: 0.13856101
• 摩尔折射率: 94.3984 cm^3
• 极化性: 36.50159 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.96
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 7