1-methyl-3-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 779348
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)N1CC2(COCC2)CCC1
• Canonical SMILES: O=C(c1nc2ccccc2n(c1=O)C)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C18H21N3O3/c1-20-14-6-3-2-5-13(14)19-15(16(20)22)17(23)21-9-4-7-18(11-21)8-10-24-12-18/h2-3,5-6H,4,7-12H2,1H3
• InChIKey: YNNJYXBJLIQMRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-methyl-3-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}quinoxalin-2-one
• 别名: 1-methyl-3-(2-oxa-7-azaspiro[4.5]dec-7-ylcarbonyl)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): 1.1751872
• LogD (pH = 7.4): 1.1751872
• Log P: 1.1751872
• 摩尔折射率: 91.287 cm^3
• 极化性: 34.0669 Å^3
• 极化表面积: 62.21 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: 0.13
• LOG S: -2.87
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 1