4'-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 385406
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CN1c2ccccc2NC2(C1=O)CCNCC2)C
• InChI: InChI=1S/C20H27N5O/c1-15(2)12-24-14-22-11-16(24)13-25-18-6-4-3-5-17(18)23-20(19(25)26)7-9-21-10-8-20/h3-6,11,14-15,21,23H,7-10,12-13H2,1-2H3
• InChIKey: QAPNCRORJNSGFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-[(1-isobutyl-1H-imidazol-5-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.877919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5614886
• LogD (pH = 7.4): -1.2279339
• Log P: 1.1150182
• 摩尔折射率: 103.9536 cm^3
• 极化性: 39.31383 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 1.77
• LOG S: -3.29
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4