(4aS,8aR)-1-(4-hydroxybutyl)-6-(5-methylthiophene-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 775011
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: N1(C(=O)c2sc(cc2)C)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)c1ccc(s1)C
• InChI: InChI=1S/C18H26N2O3S/c1-13-4-6-16(24-13)18(23)19-10-8-15-14(12-19)5-7-17(22)20(15)9-2-3-11-21/h4,6,14-15,21H,2-3,5,7-12H2,1H3/t14-,15+/m0/s1
• InChIKey: RQLHFKVIWUYYSU-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(5-methylthiophene-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(5-methylthiophene-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(4-hydroxybutyl)-6-[(5-methyl-2-thienyl)carbonyl]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): 1.2424656
• LogD (pH = 7.4): 1.2424661
• Log P: 1.2424661
• 摩尔折射率: 95.0407 cm^3
• 极化性: 36.10676 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: 1.2
• LOG S: -2.78
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5