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

• ChemBase编号: 512521
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)C(CC)CC)CC2)CC(C)(C)C
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)Nc1ccccc1N(C2=O)CC(C)(C)C)CC
• InChI: InChI=1S/C23H35N3O2/c1-6-17(7-2)20(27)25-14-12-23(13-15-25)21(28)26(16-22(3,4)5)19-11-9-8-10-18(19)24-23/h8-11,17,24H,6-7,12-16H2,1-5H3
• InChIKey: RRUIHNLVCHLIMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.407354
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4859397
• LogD (pH = 7.4): 3.48594
• Log P: 3.4859405
• 摩尔折射率: 113.9794 cm^3
• 极化性: 43.72108 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: 3.12
• LOG S: -4.68
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5