1-(6-methyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 435301
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C19H20N4O3/c1-12-10-16(24)13(11-20-12)17(25)23-8-6-19(7-9-23)18(26)21-14-4-2-3-5-15(14)22-19/h2-5,10-11,22H,6-9H2,1H3,(H,20,24)(H,21,26)
• InChIKey: GINOIYDEKGUSER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(6-methyl-4-oxo-1,4-dihydro-3-pyridinyl)carbonyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.066325
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.15329634
• LogD (pH = 7.4): 0.15331484
• Log P: 0.15332411
• 摩尔折射率: 101.1839 cm^3
• 极化性: 36.380848 Å^3
• 极化表面积: 90.54 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: 3
• Log P: -0.32
• LOG S: -2.81
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 1