3-[(2S)-azetidin-2-ylmethoxy]-2-fluoropyridine

• ChemBase编号: 169073
• 分子式: C9H11FN2O
• 平均质量: 182.1948432
• 单一同位素质量: 182.0855412
• SMILES: c1(cccnc1F)OC[C@H]1NCC1
• Canonical SMILES: Fc1ncccc1OC[C@@H]1CCN1
• InChI: InChI=1S/C9H11FN2O/c10-9-8(2-1-4-12-9)13-6-7-3-5-11-7/h1-2,4,7,11H,3,5-6H2/t7-/m0/s1
• InChIKey: GVOOYVOZPRROMP-ZETCQYMHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2S)-azetidin-2-ylmethoxy]-2-fluoropyridine
• IUPAC传统名: 3-[(2S)-azetidin-2-ylmethoxy]-2-fluoropyridine
• 别名: 2-Fluoro-A 85380 Tartrate Salt; 3-[(2S)-2-Azetidinylmethoxy]-2-fluoropyridine Tartrate; F-A 85380 Tartrate

登记号

• PubChem SID: 162263205
• PubChem CID: 10241442

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4797194
• LogD (pH = 7.4): -1.5495077
• Log P: 0.7183332
• 摩尔折射率: 46.8864 cm^3
• 极化性: 17.965338 Å^3
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - F575000

A fluoro derivative of A-85380, a potent and selective ligand for the human α4β2 nicotinic acetylcholine receptor (nAChR) subtype. A new positron emission tomography ligand for nicotinic receptors. A PET precursor.

参考文献

• Gatehouse, D., et al.: Mutat. Res., 312, 217 (1994)
• Abreo, M., et al.: J. Med. Chem., 39, 817 (1994)
• Valette, H., et al.: Life Sci., 64, PL93 (1994)