N-(8-methylquinolin-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

• ChemBase编号: 849380
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C(=O)(Nc1c2c(nccc2)c(cc1)C)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)Nc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C19H22N4O3/c1-13-5-6-15(14-4-2-9-20-16(13)14)22-17(24)23-10-3-7-19(8-11-23)12-21-18(25)26-19/h2,4-6,9H,3,7-8,10-12H2,1H3,(H,21,25)(H,22,24)
• InChIKey: FFCMYKJGXIZTIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(8-methylquinolin-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• IUPAC传统名: N-(8-methylquinolin-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• 别名: N-(8-methylquinolin-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 12.642357
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8931142
• LogD (pH = 7.4): 1.9144785
• Log P: 1.9147608
• 摩尔折射率: 97.368 cm^3
• 极化性: 38.05859 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.97
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 1