2-[3-(dimethylamino)pyrrolidin-1-yl]acetic acid

• ChemBase编号: 307578
• 分子式: C8H16N2O2
• 平均质量: 172.22484
• 单一同位素质量: 172.12117776
• SMILES: N1(CC(CC1)N(C)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC(C1)N(C)C
• InChI: InChI=1S/C8H16N2O2/c1-9(2)7-3-4-10(5-7)6-8(11)12/h7H,3-6H2,1-2H3,(H,11,12)
• InChIKey: HWZGMQHONNQZJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)pyrrolidin-1-yl]acetic acid
• IUPAC传统名: [3-(dimethylamino)pyrrolidin-1-yl]acetic acid
• 别名: [3-(dimethylamino)pyrrolidin-1-yl]acetic acid

登记号

• MDL号: MFCD09055358

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5003445
• LogD (pH = 7.4): -3.104144
• Log P: -3.0998352
• 摩尔折射率: 46.6584 cm^3
• 极化性: 18.314745 Å^3
• 极化表面积: 43.78 Å^2