3-(3-hydroxyquinoxalin-2-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}propan-1-one

• ChemBase编号: 623575
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N1CCC2(OCCC2)CC1)O
• Canonical SMILES: O=C(N1CCC2(CC1)CCCO2)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H23N3O3/c23-17(22-11-9-19(10-12-22)8-3-13-25-19)7-6-16-18(24)21-15-5-2-1-4-14(15)20-16/h1-2,4-5H,3,6-13H2,(H,21,24)
• InChIKey: FLEYFNPTZYGCOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}propan-1-one
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}propan-1-one
• 别名: 3-[3-(1-oxa-8-azaspiro[4.5]dec-8-yl)-3-oxopropyl]-2-quinoxalinol

理论计算性质

JChem

• Acid pKa: 11.039274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4773505
• LogD (pH = 7.4): 1.4772668
• Log P: 1.4773653
• 摩尔折射率: 92.7513 cm^3
• 极化性: 37.359478 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.6
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3