4'-(2,2-dimethylpropyl)-1-(pyridin-3-ylmethyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 539882
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(Cc1cnccc1)CC2)CC(C)(C)C
• Canonical SMILES: O=C1N(CC(C)(C)C)c2ccccc2NC21CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C23H30N4O/c1-22(2,3)17-27-20-9-5-4-8-19(20)25-23(21(27)28)10-13-26(14-11-23)16-18-7-6-12-24-15-18/h4-9,12,15,25H,10-11,13-14,16-17H2,1-3H3
• InChIKey: IGLVNQXCDAVURE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24664493
• LogD (pH = 7.4): 1.9997131
• Log P: 2.6331873
• 摩尔折射率: 113.7605 cm^3
• 极化性: 43.5343 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 2.92
• LOG S: -3.15
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4