8-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 630471
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCc1nc3c(nc1O)cccc3)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C20H24N4O4/c1-23-13-20(28-19(23)27)9-4-11-24(12-10-20)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: PFKQANXFXWOHPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[3-(3-hydroxy-2-quinoxalinyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-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): 1.3291962
• LogD (pH = 7.4): 1.3291125
• Log P: 1.329211
• 摩尔折射率: 100.7563 cm^3
• 极化性: 40.427925 Å^3
• 极化表面积: 95.86 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: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.68
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 3