8-(2,3-dimethylquinoxaline-6-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 612779
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C(=O)(N1CCC2(OC(=O)NC2)CCC1)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C19H22N4O3/c1-12-13(2)22-16-10-14(4-5-15(16)21-12)17(24)23-8-3-6-19(7-9-23)11-20-18(25)26-19/h4-5,10H,3,6-9,11H2,1-2H3,(H,20,25)
• InChIKey: GNVJKGBTBXXIAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dimethylquinoxaline-6-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(2,3-dimethylquinoxaline-6-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.90334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7786572
• LogD (pH = 7.4): 0.7787309
• Log P: 0.77873313
• 摩尔折射率: 94.5196 cm^3
• 极化性: 37.59922 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.54
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 1