1-(5-ethyl-2-methylpyrimidin-4-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 763640
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc(ncc1CC)C)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C19H23N5O/c1-3-14-12-20-13(2)21-17(14)24-10-8-19(9-11-24)18(25)22-15-6-4-5-7-16(15)23-19/h4-7,12,23H,3,8-11H2,1-2H3,(H,22,25)
• InChIKey: UXZVHKBZDDBCAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1053333
• LogD (pH = 7.4): 2.7474482
• Log P: 2.7674263
• 摩尔折射率: 101.7895 cm^3
• 极化性: 36.569458 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.69
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 2