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

• ChemBase编号: 864382
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(Cc1nc([nH]c1)C)CC2)CC(C)(C)C
• Canonical SMILES: O=C1N(CC(C)(C)C)c2ccccc2NC21CCN(CC2)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C22H31N5O/c1-16-23-13-17(24-16)14-26-11-9-22(10-12-26)20(28)27(15-21(2,3)4)19-8-6-5-7-18(19)25-22/h5-8,13,25H,9-12,14-15H2,1-4H3,(H,23,24)
• InChIKey: BSYAKAYCIHMLGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.23777924
• LogD (pH = 7.4): 1.6603117
• Log P: 1.9369264
• 摩尔折射率: 112.7907 cm^3
• 极化性: 43.00243 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.908937
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 2.52
• LOG S: -4.13
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3