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

• ChemBase编号: 591189
• 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(Cc1cc(cc(c1)C)C)CC2
• Canonical SMILES: Cc1cc(CN2CCC3(CC2)Nc2ccccc2NC3=O)cc(c1)C
• InChI: InChI=1S/C21H25N3O/c1-15-11-16(2)13-17(12-15)14-24-9-7-21(8-10-24)20(25)22-18-5-3-4-6-19(18)23-21/h3-6,11-13,23H,7-10,14H2,1-2H3,(H,22,25)
• InChIKey: UCCRSBJPHYIYIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973777
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3101207
• LogD (pH = 7.4): 1.9887842
• Log P: 3.3913324
• 摩尔折射率: 104.7416 cm^3
• 极化性: 38.75989 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