(4aS,8aR)-1-(3-hydroxypropyl)-6-(5-methylthiophene-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 671425
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: N1(C(=O)c2sc(cc2)C)C[C@H]2[C@H](N(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C17H24N2O3S/c1-12-3-5-15(23-12)17(22)18-9-7-14-13(11-18)4-6-16(21)19(14)8-2-10-20/h3,5,13-14,20H,2,4,6-11H2,1H3/t13-,14+/m0/s1
• InChIKey: RYPRKLZKGZNCIJ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-hydroxypropyl)-6-(5-methylthiophene-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-hydroxypropyl)-6-(5-methylthiophene-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-[(5-methyl-2-thienyl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.72510296
• LogD (pH = 7.4): 0.72510344
• Log P: 0.72510344
• 摩尔折射率: 90.3961 cm^3
• 极化性: 34.274635 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: -2.42
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4