7-methyl-2-(4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 353147
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C19H22N4O3/c1-21-10-5-8-19(18(21)26)9-11-23(12-19)17(25)15-16(24)22(2)14-7-4-3-6-13(14)20-15/h3-4,6-7H,5,8-12H2,1-2H3
• InChIKey: WCNMMIAJJFQABQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-(4-methyl-3-oxoquinoxaline-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 1-methyl-3-[(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]quinoxalin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.64493376
• LogD (pH = 7.4): 0.64493406
• Log P: 0.64493406
• 摩尔折射率: 98.0939 cm^3
• 极化性: 36.438324 Å^3
• 极化表面积: 73.29 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: 0
• Log P: -0.29
• LOG S: -2.85
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 1