2-[(3R)-3-(2H5)phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 175626
• 分子式: C24H18F3NO3
• 平均质量: 425.3998296
• 单一同位素质量: 425.1238781
• SMILES: c1cccc(c1)[C@H](Oc1ccc(cc1)C(F)(F)F)CCN1C(=O)c2c(C1=O)cccc2
• Canonical SMILES: O=C1N(CC[C@H](c2ccccc2)Oc2ccc(cc2)C(F)(F)F)C(=O)c2c1cccc2
• InChI: InChI=1S/C24H18F3NO3/c25-24(26,27)17-10-12-18(13-11-17)31-21(16-6-2-1-3-7-16)14-15-28-22(29)19-8-4-5-9-20(19)23(28)30/h1-13,21H,14-15H2/t21-/m1/s1
• InChIKey: HBVJWKXCFVAHNT-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R)-3-(^2H₅)phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3R)-3-(^2H₅)phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]isoindole-1,3-dione
• 别名: 2-[(3R)-3-Phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]-1H-isoindole-1,3(2H)-dione-d5; (R)-1-(Phthalimido)-3-[(4-trifluoromethylphenyl)oxy]-3-phenylpropane-d5; (R)-Norfluoxetine-d5 Phthalimide(Phenyl-d5)

登记号

• PubChem SID: 164231536
• PubChem CID: 71751200

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.283197
• LogD (pH = 7.4): 5.283197
• Log P: 5.283197
• 摩尔折射率: 109.8856 cm^3
• 极化性: 40.55455 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - N681142

Labelled Fluoxetine (F597100) derivative. A stereoselective inhibitorof serotonin re-uptake and phosphodiesterase. Potential antidepressants

参考文献

• Cashman, J. et al.: Bioorgan Med. Chem. 17, 337 (2009)