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

• ChemBase编号: 501918
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC(=O)NCc1c(C)cccc1)CC2
• Canonical SMILES: O=C(CN1CCC2(CC1)Nc1ccccc1NC2=O)NCc1ccccc1C
• InChI: InChI=1S/C22H26N4O2/c1-16-6-2-3-7-17(16)14-23-20(27)15-26-12-10-22(11-13-26)21(28)24-18-8-4-5-9-19(18)25-22/h2-9,25H,10-15H2,1H3,(H,23,27)(H,24,28)
• InChIKey: MNDXUOJMKOABGT-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]-1-yl}acetamide
• IUPAC传统名: N-[(2-methylphenyl)methyl]-2-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}acetamide
• 别名: N-(2-methylbenzyl)-2-(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.971648
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.13306789
• LogD (pH = 7.4): 1.5840893
• Log P: 1.7726278
• 摩尔折射率: 112.5039 cm^3
• 极化性: 41.872265 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: 2.67
• LOG S: -4.24
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4