9-methyl-10-oxo-N-(quinolin-6-yl)-3,9-diazaspiro[5.6]dodecane-3-carboxamide

• ChemBase编号: 421936
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(N1CCC2(CCN(C(=O)CC2)C)CC1)Nc1cc2c(nccc2)cc1
• Canonical SMILES: CN1CCC2(CCC1=O)CCN(CC2)C(=O)Nc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H26N4O2/c1-24-12-8-21(7-6-19(24)26)9-13-25(14-10-21)20(27)23-17-4-5-18-16(15-17)3-2-11-22-18/h2-5,11,15H,6-10,12-14H2,1H3,(H,23,27)
• InChIKey: PVKICUYTFJAICY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-10-oxo-N-(quinolin-6-yl)-3,9-diazaspiro[5.6]dodecane-3-carboxamide
• IUPAC传统名: 9-methyl-10-oxo-N-(quinolin-6-yl)-3,9-diazaspiro[5.6]dodecane-3-carboxamide
• 别名: 9-methyl-10-oxo-N-quinolin-6-yl-3,9-diazaspiro[5.6]dodecane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.413377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6196872
• LogD (pH = 7.4): 1.6551483
• Log P: 1.655622
• 摩尔折射率: 105.2295 cm^3
• 极化性: 41.122246 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.31
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 1