1-{[1-(carboxymethyl)cyclohexyl]methyl}-4,5-dimethyl-1H-imidazol-3-ium-3-olate

• ChemBase编号: 122689
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: [n+]1(c(c(n(c1)CC1(CC(=O)O)CCCCC1)C)C)[O-]
• Canonical SMILES: OC(=O)CC1(CCCCC1)Cn1c[n+](c(c1C)C)[O-]
• InChI: InChI=1S/C14H22N2O3/c1-11-12(2)16(19)10-15(11)9-14(8-13(17)18)6-4-3-5-7-14/h10H,3-9H2,1-2H3,(H,17,18)
• InChIKey: MTAPSIPRXPJOIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(carboxymethyl)cyclohexyl]methyl}-4,5-dimethyl-1H-imidazol-3-ium-3-olate
• IUPAC传统名: 3-{[1-(carboxymethyl)cyclohexyl]methyl}-4,5-dimethylimidazol-1-ium-1-olate
• 别名: 1-((1-(carboxymethyl)cyclohexyl)methyl)-4,5-dimethyl-1H-imidazole 3-oxide

登记号

• PubChem SID: 162217042
• PubChem CID: 17571638

理论计算性质

• Acid pKa: 4.3440113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0806313
• LogD (pH = 7.4): -0.6663835
• Log P: 2.2642426
• 摩尔折射率: 73.0327 cm^3
• 极化性: 27.53392 Å^3
• 极化表面积: 67.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true