2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetic acid dihydrate dihydrochloride

• ChemBase编号: 310343
• 分子式: C11H20Cl2N2O4
• 平均质量: 315.1935
• 单一同位素质量: 314.08001249
• SMILES: N1(C(C(=O)O)c2cnccc2)CCCC1.Cl.Cl.O.O
• Canonical SMILES: OC(=O)C(c1cccnc1)N1CCCC1.O.O.Cl.Cl
• InChI: InChI=1S/C11H14N2O2.2ClH.2H2O/c14-11(15)10(13-6-1-2-7-13)9-4-3-5-12-8-9;;;;/h3-5,8,10H,1-2,6-7H2,(H,14,15);2*1H;2*1H2
• InChIKey: QATYZCAIQMMVLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetic acid dihydrate dihydrochloride
• IUPAC传统名: pyridin-3-yl(pyrrolidin-1-yl)acetic acid dihydrate dihydrochloride
• 别名: 3-pyridinyl(1-pyrrolidinyl)acetic acid dihydrochloride dihydrate

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9410611
• LogD (pH = 7.4): -1.9412218
• Log P: -1.938774
• 摩尔折射率: 55.8147 cm^3
• 极化性: 21.789236 Å^3
• 极化表面积: 53.43 Å^2