ethyl (1R,2R)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate hydrochloride

• ChemBase编号: 178648
• 分子式: C17H24ClNO2
• 平均质量: 309.83096
• 单一同位素质量: 309.14955669
• SMILES: C1=CCC[C@@]([C@@H]1N(C)C)(C(=O)OCC)c1ccccc1.Cl
• Canonical SMILES: CCOC(=O)[C@]1(CCC=C[C@H]1N(C)C)c1ccccc1.Cl
• InChI: InChI=1S/C17H23NO2.ClH/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3;/h5-8,10-12,15H,4,9,13H2,1-3H3;1H/t15-,17-;/m1./s1
• InChIKey: MUWDJVKYGSDUSH-SSPJITILSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (1R,2R)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate hydrochloride
• IUPAC传统名: ethyl (1R,2R)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate hydrochloride
• 别名: (1R,2S)-rel-2-(Dimethylamino)-1-phenyl-3-cyclohexene-1-carboxylic Acid Ethyl Ester Hydrochloride; Ethyl trans-2-(Dimethylamino)-1-phenyl-3-cyclohexene-1-carboxylate Hydrochloride; dl-trans-Tilidine Hydrochloride; trans-Tilidine Hydrochloride; Tilidine Hydrochloride

登记号

• CAS号: 27107-79-5
• PubChem SID: 164234558
• PubChem CID: 23619945

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.39742556
• LogD (pH = 7.4): 2.127607
• Log P: 3.354598
• 摩尔折射率: 82.1645 cm^3
• 极化性: 31.915855 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 149-152°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - T440300

This is a controlled substance (opiate). Analgesic. It is used in clinical trial in comparison with Nefopam. Tilidine is one of the most widely used narcotics in Germany and Belgium.

参考文献

• Vollmer, K.-O., et al.: Arzneim.-Forsch., 20, 990 (1970)
• Abeloos, J., et al.: Acta Anaesthesiol. Belg., 34, 283 (1970)
• Van Cauwenberge, H., et al.: Int. J. Clin. Pharmacol. Res., 12, 1 (1970)