(4aS,8aR)-6-(2-hydroxyacetyl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 478731
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: N1([C@H]2[C@H](CN(C(=O)CO)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: OCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1
• InChI: InChI=1S/C16H22N2O3S/c19-11-16(21)17-7-6-14-12(10-17)3-4-15(20)18(14)8-5-13-2-1-9-22-13/h1-2,9,12,14,19H,3-8,10-11H2/t12-,14+/m0/s1
• InChIKey: VOVKFGRSTUWJEY-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-hydroxyacetyl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-hydroxyacetyl)-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-glycoloyl-1-[2-(2-thienyl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.632736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.05109649
• LogD (pH = 7.4): 0.0510965
• Log P: 0.051096756
• 摩尔折射率: 84.6918 cm^3
• 极化性: 32.712204 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.32
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4