(3R,4R)-4-hydroxy-1-methylpiperidine-3-carboxylic acid

• ChemBase编号: 306962
• 分子式: C7H13NO3
• 平均质量: 159.18302
• 单一同位素质量: 159.08954328
• SMILES: [C@@H]1(C(=O)O)CN(CC[C@H]1O)C
• Canonical SMILES: CN1CC[C@H]([C@@H](C1)C(=O)O)O
• InChI: InChI=1S/C7H13NO3/c1-8-3-2-6(9)5(4-8)7(10)11/h5-6,9H,2-4H2,1H3,(H,10,11)/t5-,6-/m1/s1
• InChIKey: MHUFHLAYWGDGHK-PHDIDXHHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-hydroxy-1-methylpiperidine-3-carboxylic acid
• IUPAC传统名: (3R,4R)-4-hydroxy-1-methylpiperidine-3-carboxylic acid
• 别名: rac-(3R,4R)-4-hydroxy-1-methylpiperidine-3-carboxylic acid

登记号

• CAS号: 716362-72-0
• MDL号: MFCD22370139

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6158133
• LogD (pH = 7.4): -3.6208777
• Log P: -3.6135607
• 摩尔折射率: 39.6879 cm^3
• 极化性: 15.618866 Å^3
• 极化表面积: 60.77 Å^2