ethyl 4'-(2,2-dimethylpropyl)-3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-carboxylate

• ChemBase编号: 418707
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)OCC)CC2)CC(C)(C)C
• Canonical SMILES: CCOC(=O)N1CCC2(CC1)Nc1ccccc1N(C2=O)CC(C)(C)C
• InChI: InChI=1S/C20H29N3O3/c1-5-26-18(25)22-12-10-20(11-13-22)17(24)23(14-19(2,3)4)16-9-7-6-8-15(16)21-20/h6-9,21H,5,10-14H2,1-4H3
• InChIKey: MCPBZHBXTQHEBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.407208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.32938
• LogD (pH = 7.4): 2.3293798
• Log P: 2.32938
• 摩尔折射率: 101.9482 cm^3
• 极化性: 38.89695 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.73
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9