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

• ChemBase编号: 344143
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1cc(c(cc1)OC)C)CC2
• Canonical SMILES: COc1ccc(cc1C)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H25N3O2/c1-15-13-16(7-8-19(15)26-2)14-24-11-9-21(10-12-24)20(25)22-17-5-3-4-6-18(17)23-21/h3-8,13,23H,9-12,14H2,1-2H3,(H,22,25)
• InChIKey: DSBMVKHZHNWEGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973759
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.050723415
• LogD (pH = 7.4): 1.7166457
• Log P: 2.7202399
• 摩尔折射率: 106.1636 cm^3
• 极化性: 39.500412 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: 3.11
• LOG S: -4.42
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3