(4aS,8aR)-1-(4-hydroxybutyl)-6-(thiophene-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 518486
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: N1(C(=O)c2sccc2)C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cccs1
• InChI: InChI=1S/C17H24N2O3S/c20-10-2-1-8-19-14-7-9-18(12-13(14)5-6-16(19)21)17(22)15-4-3-11-23-15/h3-4,11,13-14,20H,1-2,5-10,12H2/t13-,14+/m0/s1
• InChIKey: UQDSNTYLLBGTJY-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(thiophene-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(thiophene-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(4-hydroxybutyl)-6-(2-thienylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5966049
• LogD (pH = 7.4): 0.5966053
• Log P: 0.5966053
• 摩尔折射率: 89.9844 cm^3
• 极化性: 34.351902 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.29
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5