1-cyclohexyl-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 784635
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)C1CCCCC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C1CCCCC1
• InChI: InChI=1S/C18H25N3O/c22-17-18(20-16-9-5-4-8-15(16)19-17)10-12-21(13-11-18)14-6-2-1-3-7-14/h4-5,8-9,14,20H,1-3,6-7,10-13H2,(H,19,22)
• InChIKey: GJVMTTOSGBWMII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973992
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9842749
• LogD (pH = 7.4): 0.15578157
• Log P: 2.4392872
• 摩尔折射率: 91.0608 cm^3
• 极化性: 34.10535 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: 3.36
• LOG S: -4.25
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 1