3-[(2R,3R)-1-(dimethylamino)-2-methyl(4,4,5,5,5-2H5)pentan-3-yl]phenol hydrochloride

• ChemBase编号: 178075
• 分子式: C14H24ClNO
• 平均质量: 257.79946
• 单一同位素质量: 257.15464207
• SMILES: c1(cccc(c1)[C@@H]([C@H](CN(C)C)C)CC)O.Cl
• Canonical SMILES: CC[C@@H](c1cccc(c1)O)[C@H](CN(C)C)C.Cl
• InChI: InChI=1S/C14H23NO.ClH/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12;/h6-9,11,14,16H,5,10H2,1-4H3;1H/t11-,14+;/m0./s1
• InChIKey: ZELFLGGRLLOERW-YECZQDJWSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R)-1-(dimethylamino)-2-methyl(4,4,5,5,5-^2H₅)pentan-3-yl]phenol hydrochloride
• IUPAC传统名: 3-[(2R,3R)-1-(dimethylamino)-2-methyl(4,4,5,5,5-^2H₅)pentan-3-yl]phenol hydrochloride
• 别名: 3-[(1R,2R)-3-(Dimethylamino)-1-(ethyl-d5)-2-methylpropyl]phenol Hydrochloride; Tapentadol-d5 Hydrochloride

登记号

• PubChem SID: 164233985
• PubChem CID: 46782971

理论计算性质

• Acid pKa: 10.277116
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.0030566354
• LogD (pH = 7.4): 1.0680987
• Log P: 2.9585335
• 摩尔折射率: 69.5588 cm^3
• 极化性: 27.14723 Å^3
• 极化表面积: 23.47 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: Methanol
• 外观: Off-White Solid
• 熔点: 188-206°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - T007202

A novel, centrally acting oral analgesic with a dual mode of action that has demonstrated efficacy in preclinical and clinical models of pain relief.

参考文献

• Boxenbaum, H., et al.: J. Pharm. Sci., 2, 47 (1999)
• Boase, S., et al.: Br. J. Clin. Pharmacol., 54, 493 (1999)
• Armstrong, S., et al.: Psychosomatics, 44, 515 (1999)
• Bjornsson, T., et al.: Drug Metab. Dispos., 31, 815 ( 2003),