1-[(6-methylquinolin-5-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 755119
• 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(Cc1c3c(nccc3)ccc1C)CC2
• Canonical SMILES: Cc1ccc2c(c1CN1CCC3(CC1)Nc1ccccc1NC3=O)cccn2
• InChI: InChI=1S/C23H24N4O/c1-16-8-9-19-17(5-4-12-24-19)18(16)15-27-13-10-23(11-14-27)22(28)25-20-6-2-3-7-21(20)26-23/h2-9,12,26H,10-11,13-15H2,1H3,(H,25,28)
• InChIKey: XPJRMBCMCFTCSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methylquinolin-5-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(6-methylquinolin-5-yl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(6-methyl-5-quinolinyl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97381
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21939565
• LogD (pH = 7.4): 1.3194793
• Log P: 3.0355659
• 摩尔折射率: 113.6217 cm^3
• 极化性: 43.633972 Å^3
• 极化表面积: 57.26 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: 3.06
• LOG S: -4.53
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 2