methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate

• ChemBase编号: 3957
• 分子式: C8H13NO2
• 平均质量: 155.19432
• 单一同位素质量: 155.09462866
• SMILES: COC(=O)C1=CCCN(C)C1
• Canonical SMILES: COC(=O)C1=CCCN(C1)C
• InChI: InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3
• InChIKey: HJJPJSXJAXAIPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate
• IUPAC传统名: arecoline
• 别名: Arecoline

登记号

• CAS号: 63-75-2
• PubChem SID: 46507231; 160967392
• PubChem CID: 2230

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.0103986
• LogD (pH = 7.4): -0.23643036
• Log P: 0.64880264
• 摩尔折射率: 43.861 cm^3
• 极化性: 16.78932 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.55
• LOG S: 0.46
• 溶解度: 4.46e+02 g/l

详细说明

DrugBank - DB04365

• Drug Groups: experimental
• Description: An alkaloid obtained from the betel nut (Areca catechu), fruit of a palm tree. It is an agonist at both muscarinic and nicotinic acetylcholine receptors. It is used in the form of various salts as a ganglionic stimulant, a parasympathomimetic, and a vermifuge, especially in veterinary practice. It has been used as a euphoriant in the Pacific Islands. [PubChem]