1-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-2-phenylethane-1,2-dione

• ChemBase编号: 597470
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)C(=O)c2ccccc2)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)C(=O)c1ccccc1
• InChI: InChI=1S/C20H26N2O4/c23-13-5-4-11-22-17-10-12-21(14-16(17)8-9-18(22)24)20(26)19(25)15-6-2-1-3-7-15/h1-3,6-7,16-17,23H,4-5,8-14H2/t16-,17+/m0/s1
• InChIKey: RRYLJFPNVCAHQG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-2-phenylethane-1,2-dione
• IUPAC传统名: 1-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-2-phenylethane-1,2-dione
• 别名: (4aS*,8aR*)-1-(4-hydroxybutyl)-6-[oxo(phenyl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5433822
• LogD (pH = 7.4): 0.5433827
• Log P: 0.5433827
• 摩尔折射率: 98.036 cm^3
• 极化性: 37.758583 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 0.35
• LOG S: -3.42
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6