(2R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate

• ChemBase编号: 205559
• 分子式: C7H13NO3
• 平均质量: 159.18302
• 单一同位素质量: 159.08954328
• SMILES: [N+]1([C@@H](C(=O)[O-])C[C@H](C1)O)(C)C
• Canonical SMILES: O[C@@H]1C[C@@H]([N+](C1)(C)C)C(=O)[O-]
• InChI: InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6-/m1/s1
• InChIKey: MUNWAHDYFVYIKH-PHDIDXHHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
• IUPAC传统名: (2R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate

登记号

• PubChem SID: 164261469
• PubChem CID: 6560290

理论计算性质

• Acid pKa: 2.0584562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.2537255
• LogD (pH = 7.4): -4.2535973
• Log P: -5.0241275
• 摩尔折射率: 61.4276 cm^3
• 极化性: 15.457344 Å^3
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Genuine Natural Compounds