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

• ChemBase编号: 578174
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1([C@H]2[C@H](CN(Cc3cocc3)CC2)CCC1=O)CCc1oc(cc1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccc(o1)C)CCN(C2)Cc1cocc1
• InChI: InChI=1S/C20H26N2O3/c1-15-2-4-18(25-15)6-10-22-19-7-9-21(12-16-8-11-24-14-16)13-17(19)3-5-20(22)23/h2,4,8,11,14,17,19H,3,5-7,9-10,12-13H2,1H3/t17-,19+/m0/s1
• InChIKey: QWNLCXKUZJAZOM-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.6243942
• 摩尔折射率: 96.4951 cm^3
• 极化性: 36.95241 Å^3
• 极化表面积: 49.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.2096423
• LogD (pH = 7.4): 0.54927886

Provided by Chembridge

• Log P: 2.82
• LOG S: -4.11
• 极化表面积: 49.83 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0