methyl (1R,2R,3S,5S)-3-(4-fluorobenzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

• ChemBase编号: 125411
• 分子式: C17H20FNO4
• 平均质量: 321.3434032
• 单一同位素质量: 321.13763635
• SMILES: CN1[C@H]2CC[C@@H]1[C@@H]([C@H](C2)OC(=O)c1ccc(cc1)F)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1[C@H](C[C@H]2N([C@@H]1CC2)C)OC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H20FNO4/c1-19-12-7-8-13(19)15(17(21)22-2)14(9-12)23-16(20)10-3-5-11(18)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14-,15+/m0/s1
• InChIKey: JRPRINGETIYVSV-LJISPDSOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,2R,3S,5S)-3-(4-fluorobenzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
• IUPAC传统名: 4'-fluorococaine
• 别名: 4'-Fluorococaine; (1R,2R,3S,5S)-3-[(4-Fluorobenzoyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic Acid Methyl Ester; [1R-(exo,exo)]-3-[(4-Fluorobenzoyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic Acid Methyl Ester; 4'-Fluoro Cocaine

登记号

• CAS号: 134507-62-3
• PubChem SID: 162219761
• PubChem CID: 126112
• Chemspider ID: 112124
• 维基百科标题: 4'-Fluorococaine

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.69262594
• LogD (pH = 7.4): 0.9649142
• Log P: 2.42481
• 摩尔折射率: 81.3768 cm^3
• 极化性: 31.881891 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - F588840

A related compound of Cocaine (C633500), as substrate and inhibitor of plasma butyrylcholinesterase. Controlled substance.

参考文献

• Gatley, S.J., et al.: Biochem. Pharmacol., 41, 1249 (1991)
• Fontanilla, D., et al.: Biochemistry, 47, 7205 (1991)