(4aS,8aR)-1-(4-hydroxybutyl)-6-(3-hydroxypropanoyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 843378
• 分子式: C15H26N2O4
• 平均质量: 298.37794
• 单一同位素质量: 298.18925732
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCO)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCO
• InChI: InChI=1S/C15H26N2O4/c18-9-2-1-7-17-13-5-8-16(14(20)6-10-19)11-12(13)3-4-15(17)21/h12-13,18-19H,1-11H2/t12-,13+/m0/s1
• InChIKey: SKVURXFVJLFDSK-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.559227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7506863
• LogD (pH = 7.4): -1.7506858
• Log P: -1.7506858
• 摩尔折射率: 78.8256 cm^3
• 极化性: 30.617922 Å^3
• 极化表面积: 81.08 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: -0.91
• LOG S: -1.91
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6