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

• ChemBase编号: 687481
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1c(cc(cc1)C)C)CC2
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H25N3O/c1-15-7-8-17(16(2)13-15)14-24-11-9-21(10-12-24)20(25)22-18-5-3-4-6-19(18)23-21/h3-8,13,23H,9-12,14H2,1-2H3,(H,22,25)
• InChIKey: YQXFFGVFIPZOPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973781
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2812999
• LogD (pH = 7.4): 1.9434339
• Log P: 3.3913324
• 摩尔折射率: 104.7416 cm^3
• 极化性: 38.760082 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 3.66
• LOG S: -4.77
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2