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

• ChemBase编号: 434503
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)CC1CCCCC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)CC1CCCCC1
• InChI: InChI=1S/C19H27N3O/c23-18-19(21-17-9-5-4-8-16(17)20-18)10-12-22(13-11-19)14-15-6-2-1-3-7-15/h4-5,8-9,15,21H,1-3,6-7,10-14H2,(H,20,23)
• InChIKey: ZDPQXAMCVHMPGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.974015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.67538005
• LogD (pH = 7.4): 0.434705
• Log P: 2.7542999
• 摩尔折射率: 95.7916 cm^3
• 极化性: 35.94881 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.9
• LOG S: -4.82
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2