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

• ChemBase编号: 864144
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cocc3)CC2)CCC1=O)CCc1oc(cc1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccc(o1)C)CCN(C2)C(=O)c1cocc1
• InChI: InChI=1S/C20H24N2O4/c1-14-2-4-17(26-14)6-10-22-18-7-9-21(12-15(18)3-5-19(22)23)20(24)16-8-11-25-13-16/h2,4,8,11,13,15,18H,3,5-7,9-10,12H2,1H3/t15-,18+/m0/s1
• InChIKey: YRXAYVPGQJPBJF-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(furan-3-carbonyl)-1-[2-(5-methylfuran-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(furan-3-carbonyl)-1-[2-(5-methylfuran-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-furoyl)-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): 0.9809896
• LogD (pH = 7.4): 0.9809899
• Log P: 0.9809899
• 摩尔折射率: 96.8242 cm^3
• 极化性: 36.46792 Å^3
• 极化表面积: 66.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.63
• 极化表面积: 66.9 Å^2
• 可自由旋转的化学键: 4