1-(1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 457352
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1cc(C)c(n(c1=O)C)C
• InChI: InChI=1S/C21H24N4O3/c1-13-12-15(18(26)24(3)14(13)2)19(27)25-10-8-21(9-11-25)20(28)22-16-6-4-5-7-17(16)23-21/h4-7,12,23H,8-11H2,1-3H3,(H,22,28)
• InChIKey: SFBZUPYRYPOOSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(1,5,6-trimethyl-2-oxopyridine-3-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(1,5,6-trimethyl-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: 12.8675995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.36344728
• LogD (pH = 7.4): 0.3634703
• Log P: 0.3634717
• 摩尔折射率: 110.7915 cm^3
• 极化性: 40.05339 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 1.04
• LOG S: -2.86
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 1