2-[(3,5-dimethyladamantan-1-yl)amino]acetic acid

• ChemBase编号: 172632
• 分子式: C14H23NO2
• 平均质量: 237.33792
• 单一同位素质量: 237.17287898
• SMILES: C12(CC3CC(C1)(CC(C2)(C3)C)C)NCC(=O)O
• Canonical SMILES: OC(=O)CNC12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C14H23NO2/c1-12-3-10-4-13(2,7-12)9-14(5-10,8-12)15-6-11(16)17/h10,15H,3-9H2,1-2H3,(H,16,17)
• InChIKey: VENQYZMKCWDVAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-dimethyladamantan-1-yl)amino]acetic acid
• IUPAC传统名: [(3,5-dimethyladamantan-1-yl)amino]acetic acid
• 别名: N-(3,5-Dimethyltricyclo[3.3.1.13,7]dec-1-yl)glycine; Memantine Glycine

登记号

• CAS号: 1340545-88-1
• PubChem SID: 164228542
• PubChem CID: 68537129

理论计算性质

• Acid pKa: 2.2566342
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4950333
• LogD (pH = 7.4): -0.49492902
• Log P: -0.4948726
• 摩尔折射率: 65.345 cm^3
• 极化性: 26.366417 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M218015

An impurity of the antiparkinsonian and antispasmodic agent Memantine (M218000).

参考文献

• Rystov, L. et al.: J. Pharmac. Biomed. Anal., 56, 887 (2011)