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

• ChemBase编号: 567846
• 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(CC2)CCC1CCCCC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)CCC1CCCCC1
• InChI: InChI=1S/C20H29N3O/c24-19-20(22-18-9-5-4-8-17(18)21-19)11-14-23(15-12-20)13-10-16-6-2-1-3-7-16/h4-5,8-9,16,22H,1-3,6-7,10-15H2,(H,21,24)
• InChIKey: KMAQJRGJGRZFOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973887
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.25198543
• LogD (pH = 7.4): 1.0684896
• Log P: 3.1209147
• 摩尔折射率: 100.4696 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.43
• LOG S: -5.37
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3