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

• ChemBase编号: 661859
• 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(Cc3occc3)CC2)CCC1=O)CCc1oc(cc1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccc(o1)C)CCN(C2)Cc1ccco1
• InChI: InChI=1S/C20H26N2O3/c1-15-4-6-17(25-15)8-11-22-19-9-10-21(14-18-3-2-12-24-18)13-16(19)5-7-20(22)23/h2-4,6,12,16,19H,5,7-11,13-14H2,1H3/t16-,19+/m0/s1
• InChIKey: NIPVKVSZJZIJDN-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(furan-2-ylmethyl)-1-[2-(5-methylfuran-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(furan-2-ylmethyl)-1-[2-(5-methylfuran-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(2-furylmethyl)-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: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.3244225
• LogD (pH = 7.4): 0.4281612
• Log P: 1.5443953
• 摩尔折射率: 96.3726 cm^3
• 极化性: 36.953167 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• 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