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

• ChemBase编号: 518023
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C1N(Cc2cccc(c2)n2cccn2)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C22H23N5O/c28-21-22(9-12-23-13-10-22)25-19-7-1-2-8-20(19)26(21)16-17-5-3-6-18(15-17)27-14-4-11-24-27/h1-8,11,14-15,23,25H,9-10,12-13,16H2
• InChIKey: KJRWZEJPCUWKGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.885356
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2712357
• LogD (pH = 7.4): -0.3795238
• Log P: 1.9313264
• 摩尔折射率: 110.8421 cm^3
• 极化性: 42.301502 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.22
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 3