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

• ChemBase编号: 254692
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: c1(c(n(c(c1)C)C1CN2CCC1CC2)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(n(c1C)C1CN2CCC1CC2)C
• InChI: InChI=1S/C15H22N2O2/c1-10-8-13(15(18)19-3)11(2)17(10)14-9-16-6-4-12(14)5-7-16/h8,12,14H,4-7,9H2,1-3H3
• InChIKey: GIDHCBIAKMWVEV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09863342
• PubChem SID: 164310602
• PubChem CID: 42945439

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.1653306
• LogD (pH = 7.4): 0.40908638
• Log P: 2.0550547
• 摩尔折射率: 76.0085 cm^3
• 极化性: 28.868618 Å^3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.485

产品相关信息

• 纯度: 95%