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

• ChemBase编号: 350563
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1c(c(ccn1)OC)OC
• Canonical SMILES: COc1c(nccc1OC)CN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C20H24N4O3/c1-26-17-7-10-22-15(18(17)27-2)13-24-16-6-4-3-5-14(16)23-20(19(24)25)8-11-21-12-9-20/h3-7,10,21,23H,8-9,11-13H2,1-2H3
• InChIKey: FWTDNJGVKWHLPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-[(3,4-dimethoxypyridin-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-[(3,4-dimethoxypyridin-2-yl)methyl]-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-[(3,4-dimethoxy-2-pyridinyl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.876166
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0221922
• LogD (pH = 7.4): -1.9204266
• Log P: 0.3939648
• 摩尔折射率: 102.7277 cm^3
• 极化性: 39.360435 Å^3
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.45
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 4