8-(2,3-dimethylquinoxaline-6-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 593563
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc3nc(c(nc3cc1)C)C)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C19H22N4O3/c1-12-13(2)21-16-10-14(4-5-15(16)20-12)17(24)23-8-6-19(7-9-23)11-22(3)18(25)26-19/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: HTMZKVSHWGKPHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dimethylquinoxaline-6-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2,3-dimethylquinoxaline-6-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48497063
• LogD (pH = 7.4): 0.48504555
• Log P: 0.4850465
• 摩尔折射率: 94.7717 cm^3
• 极化性: 37.59922 Å^3
• 极化表面积: 75.63 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: 0
• Log P: 0.73
• LOG S: -2.41
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 1