1-cyclobutanecarbonyl-4'-(4-methylpentyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 475760
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)C1CCC1)CC2)CCCC(C)C
• Canonical SMILES: CC(CCCN1c2ccccc2NC2(C1=O)CCN(CC2)C(=O)C1CCC1)C
• InChI: InChI=1S/C23H33N3O2/c1-17(2)7-6-14-26-20-11-4-3-10-19(20)24-23(22(26)28)12-15-25(16-13-23)21(27)18-8-5-9-18/h3-4,10-11,17-18,24H,5-9,12-16H2,1-2H3
• InChIKey: BMIYSKRXSDSNOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-4'-(4-methylpentyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-cyclobutanecarbonyl-4'-(4-methylpentyl)-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(cyclobutylcarbonyl)-4'-(4-methylpentyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 13.410248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0108283
• LogD (pH = 7.4): 3.0108283
• Log P: 3.0108287
• 摩尔折射率: 112.4571 cm^3
• 极化性: 42.991875 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.39
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5