(4aS,8aR)-1-(4-hydroxybutyl)-6-(4-methyl-1,3-oxazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 556676
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCCO)CC2)c(nco1)C
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ocnc1C
• InChI: InChI=1S/C17H25N3O4/c1-12-16(24-11-18-12)17(23)19-8-6-14-13(10-19)4-5-15(22)20(14)7-2-3-9-21/h11,13-14,21H,2-10H2,1H3/t13-,14+/m0/s1
• InChIKey: GDMDHAGMDABZNU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(4-methyl-1,3-oxazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(4-methyl-1,3-oxazole-5-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(4-hydroxybutyl)-6-[(4-methyl-1,3-oxazol-5-yl)carbonyl]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): -1.323014
• LogD (pH = 7.4): -1.3230134
• Log P: -1.3230134
• 摩尔折射率: 88.2729 cm^3
• 极化性: 33.479103 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.22
• LOG S: -1.91
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5