7-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase编号: 353456
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2O)c1cc2NC(=O)CNc2cc1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C18H23N3O4/c22-15-2-1-9-25-18(15)5-7-21(8-6-18)17(24)12-3-4-13-14(10-12)20-16(23)11-19-13/h3-4,10,15,19,22H,1-2,5-9,11H2,(H,20,23)
• InChIKey: FYPLGKOYRHIHRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC传统名: 7-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-3,4-dihydro-1H-quinoxalin-2-one
• 别名: 7-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.835276
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.65652716
• LogD (pH = 7.4): -0.6565284
• Log P: -0.6565269
• 摩尔折射率: 95.2961 cm^3
• 极化性: 34.94126 Å^3
• 极化表面积: 90.9 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: 3
• Log P: -0.51
• LOG S: -2.59
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 1