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

• ChemBase编号: 352568
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)c1cc(cnc1)C)CC2)C
• Canonical SMILES: Cc1cncc(c1)C(=O)N1CCC2(CC1)Nc1ccccc1N(C2=O)C
• InChI: InChI=1S/C20H22N4O2/c1-14-11-15(13-21-12-14)18(25)24-9-7-20(8-10-24)19(26)23(2)17-6-4-3-5-16(17)22-20/h3-6,11-13,22H,7-10H2,1-2H3
• InChIKey: VSXDFGHFHOEJJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.430079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8660096
• LogD (pH = 7.4): 0.8807086
• Log P: 0.88090044
• 摩尔折射率: 100.9885 cm^3
• 极化性: 37.39797 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.26
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 1