2-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 715097
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CCc2nc3c(nc2O)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C20H24N4O3/c1-23-11-4-9-20(19(23)27)10-12-24(13-20)17(25)8-7-16-18(26)22-15-6-3-2-5-14(15)21-16/h2-3,5-6H,4,7-13H2,1H3,(H,22,26)
• InChIKey: UPKQWCIWVWQKRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

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): 1.138507
• LogD (pH = 7.4): 1.1384236
• Log P: 1.138522
• 摩尔折射率: 99.4581 cm^3
• 极化性: 39.72117 Å^3
• 极化表面积: 86.63 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: 1.69
• LOG S: -3.33
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3