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

• ChemBase编号: 552629
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCc2oc(cc2)C)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccc(o1)C
• InChI: InChI=1S/C17H26N2O4S/c1-3-24(21,22)18-10-9-16-14(12-18)5-7-17(20)19(16)11-8-15-6-4-13(2)23-15/h4,6,14,16H,3,5,7-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: PKGFLKFZOVHFOR-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(ethanesulfonyl)-1-[2-(5-methylfuran-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(ethanesulfonyl)-1-[2-(5-methylfuran-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(ethylsulfonyl)-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): -0.009394348
• LogD (pH = 7.4): -0.009394089
• Log P: -0.009394086
• 摩尔折射率: 92.1137 cm^3
• 极化性: 36.17682 Å^3
• 极化表面积: 70.83 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: 2.27
• LOG S: -3.72
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4