3-(1-ethylpyrrolidin-2-yl)pyridine

• ChemBase编号: 168702
• 分子式: C11H16N2
• 平均质量: 176.25814
• 单一同位素质量: 176.13134852
• SMILES: c1cncc(c1)C1CCCN1CC
• Canonical SMILES: CCN1CCCC1c1cccnc1
• InChI: InChI=1S/C11H16N2/c1-2-13-8-4-6-11(13)10-5-3-7-12-9-10/h3,5,7,9,11H,2,4,6,8H2,1H3
• InChIKey: VXSLBTSUIZUVFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethylpyrrolidin-2-yl)pyridine
• IUPAC传统名: 3-(1-ethylpyrrolidin-2-yl)pyridine
• 别名: Homonicotine; 3-(1-Ethyl-2-pyrrolidinyl)pyridine; (±)-3-(1-Ethyl-2-pyrrolidinyl)pyridine; (RS)-N-Ethyl Nornicotine

登记号

• CAS号: 86900-39-2
• PubChem SID: 162262834
• PubChem CID: 4658388

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.7446165
• LogD (pH = 7.4): -0.2197378
• Log P: 1.5193427
• 摩尔折射率: 54.4036 cm^3
• 极化性: 21.295593 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Methanol
• 外观: Light Orange-Brown Liquid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - E925300

(R,S)-N-Ethyl Nornicotine is a homologue of Nicotine (N412420) and a Nornicotine (N757000) derivative having vasoconstrictor action.

参考文献

• Akaike, A., et al.: Brain Res., 644, 181 (1994)
• Galzi, J., et al.: Neuropharmacology, 34, 563 (1994)
• Holladay, M., et al.: J. Med. Chem., 40, 4169 (1994)
• Lloyd, G., et al.: J. Pharmacol. Exp. Ther., 292, 461 (1994)