(4aS,8aR)-1-(4-hydroxybutyl)-6-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 594971
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1c(noc1C(C)C)N1C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1noc(n1)C(C)C
• InChI: InChI=1S/C17H28N4O3/c1-12(2)16-18-17(19-24-16)20-9-7-14-13(11-20)5-6-15(23)21(14)8-3-4-10-22/h12-14,22H,3-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: FJCSSQBHTPWMMU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(4-hydroxybutyl)-6-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(5-isopropyl-1,2,4-oxadiazol-3-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(4-hydroxybutyl)-6-(5-isopropyl-1,2,4-oxadiazol-3-yl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2171724
• LogD (pH = 7.4): 1.2171739
• Log P: 1.217174
• 摩尔折射率: 92.8555 cm^3
• 极化性: 34.547062 Å^3
• 极化表面积: 82.7 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: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.12
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6