3-[(1S)-5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propanoic acid

• ChemBase编号: 167195
• 分子式: C18H14FNO3
• 平均质量: 311.3070632
• 单一同位素质量: 311.09577153
• SMILES: c1(ccc2c(c1)CO[C@]2(c1ccc(cc1)F)CCC(=O)O)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)CO[C@@]2(CCC(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C18H14FNO3/c19-15-4-2-14(3-5-15)18(8-7-17(21)22)16-6-1-12(10-20)9-13(16)11-23-18/h1-6,9H,7-8,11H2,(H,21,22)/t18-/m0/s1
• InChIKey: JSYNRZJODZWUKX-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S)-5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propanoic acid
• IUPAC传统名: 3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoic acid
• 别名: (1S)-5-Cyano-1-(4-fluorophenyl)-1,3-dihydro-1-isobenzofuranpropanoic Acid; (S)-3-[5-Cyano-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-1-yl]propionic Acid; (S)-Didemethylamino Citalopram Carboxylic Acid

登记号

• CAS号: 766508-94-5
• PubChem SID: 162261328
• PubChem CID: 11312947

理论计算性质

• Acid pKa: 3.641667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3168483
• LogD (pH = 7.4): -0.15604684
• Log P: 3.1719944
• 摩尔折射率: 82.0301 cm^3
• 极化性: 31.105448 Å^3
• 极化表面积: 70.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D439440

A metabolite of Citalopram (C505000).

参考文献

• Bertilsson, L., et al.: Eur. J. Clin. Pharmacol., 18, 483 (1980)
• Rochat, B., et al.: Brain Res., 831, 229 (1980)
• Bertilsson, L., et al.: Pharmacol. Toxicol., 68, 100 (1980)