N-(6-methoxyquinolin-8-yl)-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 835070
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: C(=O)(N1CCC2(OC(=O)OC2)CC1)Nc1c2c(cc(c1)OC)cccn2
• Canonical SMILES: COc1cc(NC(=O)N2CCC3(CC2)COC(=O)O3)c2c(c1)cccn2
• InChI: InChI=1S/C18H19N3O5/c1-24-13-9-12-3-2-6-19-15(12)14(10-13)20-16(22)21-7-4-18(5-8-21)11-25-17(23)26-18/h2-3,6,9-10H,4-5,7-8,11H2,1H3,(H,20,22)
• InChIKey: OIQXSFBGMJXNMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxyquinolin-8-yl)-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-(6-methoxyquinolin-8-yl)-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: N-(6-methoxyquinolin-8-yl)-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 11.562225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4510465
• LogD (pH = 7.4): 1.4553816
• Log P: 1.455466
• 摩尔折射率: 92.1956 cm^3
• 极化性: 36.557907 Å^3
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.71
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 2