[(2R)-3-carboxy-2-hydroxypropyl]trimethylazanium

• ChemBase编号: 2374
• 分子式: C7H16NO3+
• 平均质量: 162.20684
• 单一同位素质量: 162.11301838
• SMILES: C[N+](C)(C)C[C@H](O)CC(=O)O
• Canonical SMILES: O[C@@H](C[N+](C)(C)C)CC(=O)O
• InChI: InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1
• InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-O

名称和登记号

名称

• IUPAC标准名: [(2R)-3-carboxy-2-hydroxypropyl]trimethylazanium
• IUPAC传统名: (R)-carnitinium
• 别名: (3-Carboxy-2-(R)-Hydroxy-Propyl)-Trimethyl-Ammonium

登记号

• CAS号: 461-06-3
• PubChem SID: 160965825; 46504891
• PubChem CID: 10918

理论计算性质

JChem

• Acid pKa: 4.1961756
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.134386
• LogD (pH = 7.4): -4.1171994
• Log P: -4.887506
• 摩尔折射率: 52.6482 cm^3
• 极化性: 16.279417 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.75
• LOG S: -1.48
• 溶解度: 6.58e+00 g/l

详细说明

DrugBank - DB02648

• Drug Groups: experimental
• Description: Constituent of striated muscle and liver. It is used therapeutically to stimulate gastric and pancreatic secretions and in the treatment of hyperlipoproteinemias. [PubChem]
• External Links: RxList