1-[(4-oxo-1,4-dihydroquinolin-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 621985
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1[nH]c3c(c(=O)c1)cccc3)CC2
• Canonical SMILES: O=c1cc(CN2CCC3(CC2)Nc2ccccc2NC3=O)[nH]c2c1cccc2
• InChI: InChI=1S/C22H22N4O2/c27-20-13-15(23-17-6-2-1-5-16(17)20)14-26-11-9-22(10-12-26)21(28)24-18-7-3-4-8-19(18)25-22/h1-8,13,25H,9-12,14H2,(H,23,27)(H,24,28)
• InChIKey: VNINAQUQEXEYLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.424031
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.23144692
• LogD (pH = 7.4): 1.8841709
• Log P: 2.2636864
• 摩尔折射率: 114.1668 cm^3
• 极化性: 40.96116 Å^3
• 极化表面积: 73.47 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: 3
• Log P: 4.15
• LOG S: -5.47
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 2