N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 556721
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C1(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)C2(OC(=O)C1)CCCC2
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)C1CC(=O)OC21CCCC2)C
• InChI: InChI=1S/C21H24N2O4/c1-23(20(25)16-12-18(24)27-21(16)9-3-4-10-21)13-14-7-8-17(26-2)19-15(14)6-5-11-22-19/h5-8,11,16H,3-4,9-10,12-13H2,1-2H3
• InChIKey: OTUFCFOMUXZNSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 18.256643
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1711044
• LogD (pH = 7.4): 2.1715343
• Log P: 2.1715398
• 摩尔折射率: 99.3095 cm^3
• 极化性: 40.231773 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.76
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 4