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

• ChemBase编号: 838285
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1cc(c(cc1C)OC)C)CC2
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H27N3O2/c1-15-13-20(27-3)16(2)12-17(15)14-25-10-8-22(9-11-25)21(26)23-18-6-4-5-7-19(18)24-22/h4-7,12-13,24H,8-11,14H2,1-3H3,(H,23,26)
• InChIKey: QNVRGOWFJSVHEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2716424
• LogD (pH = 7.4): 2.0002975
• Log P: 3.2336612
• 摩尔折射率: 111.2048 cm^3
• 极化性: 41.265636 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.57
• LOG S: -4.91
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3