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

• ChemBase编号: 494166
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(c1c3c(ncc1)ccc(c3)C)CC2
• Canonical SMILES: Cc1ccc2c(c1)c(ccn2)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H22N4O/c1-15-6-7-17-16(14-15)20(8-11-23-17)26-12-9-22(10-13-26)21(27)24-18-4-2-3-5-19(18)25-22/h2-8,11,14,25H,9-10,12-13H2,1H3,(H,24,27)
• InChIKey: JZLWTSKLELSDKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methylquinolin-4-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(6-methylquinolin-4-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(6-methyl-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): 1.8788418
• LogD (pH = 7.4): 2.457735
• Log P: 3.2022128
• 摩尔折射率: 109.5076 cm^3
• 极化性: 41.38537 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: 3.44
• LOG S: -4.75
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 1