1-(4-methoxy-3,5-dimethylbenzoyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 763295
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cc(c(c(c1)C)OC)C)CC2
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H25N3O3/c1-14-12-16(13-15(2)19(14)28-3)20(26)25-10-8-22(9-11-25)21(27)23-17-6-4-5-7-18(17)24-22/h4-7,12-13,24H,8-11H2,1-3H3,(H,23,27)
• InChIKey: IAHSLKILAAGEMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxy-3,5-dimethylbenzoyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(4-methoxy-3,5-dimethylbenzoyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(4-methoxy-3,5-dimethylbenzoyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5902567
• LogD (pH = 7.4): 2.5902555
• Log P: 2.590257
• 摩尔折射率: 111.5339 cm^3
• 极化性: 40.735546 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.41
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2