5-[4'-(2,2-dimethylpropyl)-3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl]-5-oxopentanamide

• ChemBase编号: 341064
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)CCCC(=O)N)CC2)CC(C)(C)C
• Canonical SMILES: NC(=O)CCCC(=O)N1CCC2(CC1)Nc1ccccc1N(C2=O)CC(C)(C)C
• InChI: InChI=1S/C22H32N4O3/c1-21(2,3)15-26-17-8-5-4-7-16(17)24-22(20(26)29)11-13-25(14-12-22)19(28)10-6-9-18(23)27/h4-5,7-8,24H,6,9-15H2,1-3H3,(H2,23,27)
• InChIKey: FGJJBOGGSLWPOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4'-(2,2-dimethylpropyl)-3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl]-5-oxopentanamide
• IUPAC传统名: 5-[4'-(2,2-dimethylpropyl)-3'-oxo-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl]-5-oxopentanamide
• 别名: 5-[4'-(2,2-dimethylpropyl)-3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl]-5-oxopentanamide

理论计算性质

JChem

• Acid pKa: 13.40677
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8157696
• LogD (pH = 7.4): 0.81576943
• Log P: 0.81576985
• 摩尔折射率: 112.8925 cm^3
• 极化性: 43.101334 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.07
• LOG S: -3.03
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 6