1-[(1-ethylpyrrolidin-2-yl)methyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase编号: 256275
• 分子式: C14H22N2O
• 平均质量: 234.33728
• 单一同位素质量: 234.17321333
• SMILES: n1(c(c(cc1C)C=O)C)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1Cn1c(C)cc(c1C)C=O
• InChI: InChI=1S/C14H22N2O/c1-4-15-7-5-6-14(15)9-16-11(2)8-13(10-17)12(16)3/h8,10,14H,4-7,9H2,1-3H3
• InChIKey: BPXZUWKZDAPQMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethylpyrrolidin-2-yl)methyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC传统名: 1-[(1-ethylpyrrolidin-2-yl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde
• 别名: 1-[(1-ethylpyrrolidin-2-yl)methyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

登记号

• MDL号: MFCD09948643
• PubChem SID: 164312185
• PubChem CID: 24708975

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.9864941
• LogD (pH = 7.4): 0.59242266
• Log P: 2.229448
• 摩尔折射率: 72.5758 cm^3
• 极化性: 27.071259 Å^3
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.954

产品相关信息

• 纯度: 95%