1-[(diethylcarbamoyl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 279868
• 分子式: C11H20N2O3
• 平均质量: 228.2881
• 单一同位素质量: 228.14739251
• SMILES: N1(CC(=O)N(CC)CC)C(C(=O)O)CCC1
• Canonical SMILES: CCN(C(=O)CN1CCCC1C(=O)O)CC
• InChI: InChI=1S/C11H20N2O3/c1-3-12(4-2)10(14)8-13-7-5-6-9(13)11(15)16/h9H,3-8H2,1-2H3,(H,15,16)
• InChIKey: GPDMWMMPIMLFHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(diethylcarbamoyl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: 1-[(diethylcarbamoyl)methyl]pyrrolidine-2-carboxylic acid
• 别名: 1-[2-(diethylamino)-2-oxoethyl]pyrrolidine-2-carboxylic acid

登记号

• MDL号: MFCD08445002
• PubChem SID: 164335778
• PubChem CID: 16228426

理论计算性质

• Acid pKa: 3.36158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3407943
• LogD (pH = 7.4): -2.6942403
• Log P: -2.3414254
• 摩尔折射率: 60.5564 cm^3
• 极化性: 23.549238 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.204

产品相关信息

• 纯度: 95%