1-{1-azabicyclo[2.2.2]octan-3-yl}-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 254024
• 分子式: C14H20N2O2
• 平均质量: 248.3208
• 单一同位素质量: 248.15247789
• SMILES: c1(c(n(c(c1)C)C1CN2CCC1CC2)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(n(c1C)C1CN2CCC1CC2)C
• InChI: InChI=1S/C14H20N2O2/c1-9-7-12(14(17)18)10(2)16(9)13-8-15-5-3-11(13)4-6-15/h7,11,13H,3-6,8H2,1-2H3,(H,17,18)
• InChIKey: KAHMWPLCHVMYEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-azabicyclo[2.2.2]octan-3-yl}-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 1-{1-azabicyclo[2.2.2]octan-3-yl}-2,5-dimethylpyrrole-3-carboxylic acid
• 别名: 1-(1-azabicyclo[2.2.2]oct-3-yl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

登记号

• MDL号: MFCD09802056
• PubChem SID: 164309934
• PubChem CID: 42937511

理论计算性质

• Acid pKa: 3.3540254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0238849
• LogD (pH = 7.4): -1.028812
• Log P: -1.0223402
• 摩尔折射率: 71.2394 cm^3
• 极化性: 26.778198 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.244

产品相关信息

• 纯度: 95%