4-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propoxy](2H6)naphthalen-1-ol

• ChemBase编号: 170423
• 分子式: C18H19NO2S
• 平均质量: 313.41396
• 单一同位素质量: 313.11364985
• SMILES: c1cc(c2c(c1O[C@H](c1cccs1)CCNC)cccc2)O
• Canonical SMILES: CNCC[C@@H](c1cccs1)Oc1ccc(c2c1cccc2)O
• InChI: InChI=1S/C18H19NO2S/c1-19-11-10-17(18-7-4-12-22-18)21-16-9-8-15(20)13-5-2-3-6-14(13)16/h2-9,12,17,19-20H,10-11H2,1H3/t17-/m0/s1
• InChIKey: DRRXQCXSBONKPD-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propoxy](^2H₆)naphthalen-1-ol
• IUPAC传统名: 4-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propoxy](^2H₆)naphthalen-1-ol
• 别名: 4-[(1S)-3-(Methylamino)-1-(2-thienyl)propoxy]-1-naphthalenol-d6; 4-Hydroxy Duloxetine-d6

登记号

• PubChem SID: 164226333
• PubChem CID: 71748970

理论计算性质

• Acid pKa: 9.305142
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.70141953
• LogD (pH = 7.4): 1.6703532
• Log P: 3.1658998
• 摩尔折射率: 89.7148 cm^3
• 极化性: 36.304462 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H941802

A major labelled metabolite of Duloxetine.

参考文献

• Lantz, R.J., et al.: Drug Dispos. Metab., 31, 1142 (2003)
• Detke, M., et al.: J. Clin Psy., 63, 308 (2003)
• Bymaster, F.P., et al.: Bioorg. Med., Chem. Lett., 13, 4477 (2003)