1-(4,6-dimethylquinolin-2-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 476810
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(c1nc3c(c(c1)C)cc(cc3)C)CC2
• Canonical SMILES: Cc1ccc2c(c1)c(C)cc(n2)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C23H24N4O/c1-15-7-8-18-17(13-15)16(2)14-21(24-18)27-11-9-23(10-12-27)22(28)25-19-5-3-4-6-20(19)26-23/h3-8,13-14,26H,9-12H2,1-2H3,(H,25,28)
• InChIKey: GXHDQLJUTFTAQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylquinolin-2-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(4,6-dimethylquinolin-2-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(4,6-dimethyl-2-quinolinyl)-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: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1470687
• LogD (pH = 7.4): 4.2267647
• Log P: 4.310092
• 摩尔折射率: 114.8623 cm^3
• 极化性: 43.1509 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.32
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 1