N-[(2-methylphenyl)methyl]-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-yl}acetamide

• ChemBase编号: 700209
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CC(=O)NCc1c(C)cccc1
• Canonical SMILES: O=C(CN1c2ccccc2NC2(C1=O)CCNCC2)NCc1ccccc1C
• InChI: InChI=1S/C22H26N4O2/c1-16-6-2-3-7-17(16)14-24-20(27)15-26-19-9-5-4-8-18(19)25-22(21(26)28)10-12-23-13-11-22/h2-9,23,25H,10-15H2,1H3,(H,24,27)
• InChIKey: TVBZNMRJAFLOEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)methyl]-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-yl}acetamide
• IUPAC传统名: N-[(2-methylphenyl)methyl]-2-{3'-oxo-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-yl}acetamide
• 别名: N-(2-methylbenzyl)-2-(3'-oxo-1'H-spiro[piperidine-4,2'-quinoxalin]-4'(3'H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.35699
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9488579
• LogD (pH = 7.4): -1.0571939
• Log P: 1.253646
• 摩尔折射率: 110.3251 cm^3
• 极化性: 41.87091 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.31
• LOG S: -3.93
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4