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

• ChemBase编号: 432022
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(CC2)C1CCCC1)CC(C)(C)C
• Canonical SMILES: O=C1N(CC(C)(C)C)c2ccccc2NC21CCN(CC2)C1CCCC1
• InChI: InChI=1S/C22H33N3O/c1-21(2,3)16-25-19-11-7-6-10-18(19)23-22(20(25)26)12-14-24(15-13-22)17-8-4-5-9-17/h6-7,10-11,17,23H,4-5,8-9,12-16H2,1-3H3
• InChIKey: ZIHHYUDFQBEULG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12857296
• LogD (pH = 7.4): 1.5002351
• Log P: 3.4810886
• 摩尔折射率: 107.718 cm^3
• 极化性: 41.48002 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.07
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3