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

• ChemBase编号: 839435
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C1CC(CCC1)(C)C)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C1CCCC(C1)(C)C
• InChI: InChI=1S/C20H29N3O/c1-19(2)9-5-6-15(14-19)23-12-10-20(11-13-23)18(24)21-16-7-3-4-8-17(16)22-20/h3-4,7-8,15,22H,5-6,9-14H2,1-2H3,(H,21,24)
• InChIKey: DPRKPQUBJGJGNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.974334
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.44085196
• LogD (pH = 7.4): 0.39958975
• Log P: 3.0263534
• 摩尔折射率: 100.0845 cm^3
• 极化性: 37.792595 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.4
• LOG S: -5.35
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 1