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

• ChemBase编号: 463104
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C20H22N4O3/c1-12-11-13(2)21-17(25)16(12)18(26)24-9-7-20(8-10-24)19(27)22-14-5-3-4-6-15(14)23-20/h3-6,11,23H,7-10H2,1-2H3,(H,21,25)(H,22,27)
• InChIKey: YGKBZQSUDRIXLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(4,6-dimethyl-2-oxo-1,2-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: 11.029005
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.1397681
• LogD (pH = 7.4): 0.13970484
• Log P: 0.13979563
• 摩尔折射率: 105.8948 cm^3
• 极化性: 38.216675 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: 0.69
• LOG S: -2.46
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 1