1-(6,8-dimethylquinolin-4-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 511133
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c12c(N3CCC4(C(=O)Nc5c(N4)cccc5)CC3)ccnc1c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(ccn2)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C23H24N4O/c1-15-13-16(2)21-17(14-15)20(7-10-24-21)27-11-8-23(9-12-27)22(28)25-18-5-3-4-6-19(18)26-23/h3-7,10,13-14,26H,8-9,11-12H2,1-2H3,(H,25,28)
• InChIKey: NVNMNDONSLCNQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6,8-dimethylquinolin-4-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(6,8-dimethylquinolin-4-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(6,8-dimethyl-4-quinolinyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.391604
• LogD (pH = 7.4): 2.9607594
• Log P: 3.7156343
• 摩尔折射率: 114.5488 cm^3
• 极化性: 43.15176 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: 3.9
• LOG S: -5.25
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 1