2-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 452258
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: c1(nc(cs1)C(=O)N)N1C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1scc(n1)C(=O)N
• InChI: InChI=1S/C16H24N4O3S/c17-15(23)12-10-24-16(18-12)19-7-5-13-11(9-19)3-4-14(22)20(13)6-1-2-8-21/h10-11,13,21H,1-9H2,(H2,17,23)/t11-,13+/m0/s1
• InChIKey: FRUOZNFIHBXAED-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[(4aS*,8aR*)-1-(4-hydroxybutyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.209872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.07330716
• LogD (pH = 7.4): 0.07330882
• Log P: 0.07330878
• 摩尔折射率: 92.0394 cm^3
• 极化性: 34.66738 Å^3
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.19
• LOG S: -2.06
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 6