3-(3-hydroxyquinoxalin-2-yl)-1-[2-(pyridin-3-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 832274
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: N1(C(=O)CCc2nc3c(nc2O)cccc3)C(c2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1cccnc1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C20H20N4O2/c25-19(24-12-4-8-18(24)14-5-3-11-21-13-14)10-9-17-20(26)23-16-7-2-1-6-15(16)22-17/h1-3,5-7,11,13,18H,4,8-10,12H2,(H,23,26)
• InChIKey: PTUDTNUBXXVASE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-1-[2-(pyridin-3-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-1-[2-(pyridin-3-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 3-{3-oxo-3-[2-(3-pyridinyl)-1-pyrrolidinyl]propyl}-2-quinoxalinol

理论计算性质

JChem

• Acid pKa: 11.039276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0903664
• LogD (pH = 7.4): 2.1579256
• Log P: 2.1589782
• 摩尔折射率: 96.5121 cm^3
• 极化性: 38.724327 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.27
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4