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

• ChemBase编号: 427169
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(CC2)CC(C)C)CCC(C)(C)C
• Canonical SMILES: CC(CN1CCC2(CC1)Nc1ccccc1N(C2=O)CCC(C)(C)C)C
• InChI: InChI=1S/C22H35N3O/c1-17(2)16-24-13-11-22(12-14-24)20(26)25(15-10-21(3,4)5)19-9-7-6-8-18(19)23-22/h6-9,17,23H,10-16H2,1-5H3
• InChIKey: ZKPYALILQGDGSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.911748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33832768
• LogD (pH = 7.4): 1.7747681
• Log P: 3.659351
• 摩尔折射率: 109.804 cm^3
• 极化性: 42.214527 Å^3
• 极化表面积: 35.58 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: 4.62
• LOG S: -5.75
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5