(4aS,8aR)-1-(4-hydroxybutyl)-6-[3-(4-hydroxyphenyl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 521842
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3ccc(cc3)O)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C21H30N2O4/c24-14-2-1-12-23-19-11-13-22(15-17(19)6-10-21(23)27)20(26)9-5-16-3-7-18(25)8-4-16/h3-4,7-8,17,19,24-25H,1-2,5-6,9-15H2/t17-,19+/m0/s1
• InChIKey: FXCDOZKAMYXANS-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.505264
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8048494
• LogD (pH = 7.4): 0.80151755
• Log P: 0.80489266
• 摩尔折射率: 103.7278 cm^3
• 极化性: 40.14814 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.38
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 7