4-methyl-1-[4'-(2-methylpropyl)-3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl]pentane-1,2-dione

• ChemBase编号: 432745
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)C(=O)CC(C)C)CC2)CC(C)C
• Canonical SMILES: CC(CC(=O)C(=O)N1CCC2(CC1)Nc1ccccc1N(C2=O)CC(C)C)C
• InChI: InChI=1S/C22H31N3O3/c1-15(2)13-19(26)20(27)24-11-9-22(10-12-24)21(28)25(14-16(3)4)18-8-6-5-7-17(18)23-22/h5-8,15-16,23H,9-14H2,1-4H3
• InChIKey: YOOJTYXVONXFQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-[4'-(2-methylpropyl)-3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl]pentane-1,2-dione
• IUPAC传统名: 4-methyl-1-[4'-(2-methylpropyl)-3'-oxo-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl]pentane-1,2-dione
• 别名: 4'-isobutyl-1-(4-methyl-2-oxopentanoyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 13.408811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6966236
• LogD (pH = 7.4): 2.696623
• Log P: 2.6966236
• 摩尔折射率: 110.3004 cm^3
• 极化性: 41.957954 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.27
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5