sodium (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[methyl({3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl})amino]oxane-2-carboxylate

• ChemBase编号: 169205
• 分子式: C23H25F3NNaO7
• 平均质量: 507.4320796
• 单一同位素质量: 507.14808109
• SMILES: C(CCN([C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)[O-])C)(Oc1ccc(cc1)C(F)(F)F)c1ccccc1.[Na+]
• Canonical SMILES: CN([C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)O)CCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F.[Na+]
• InChI: InChI=1S/C23H26F3NO7.Na/c1-27(21-19(30)17(28)18(29)20(34-21)22(31)32)12-11-16(13-5-3-2-4-6-13)33-15-9-7-14(8-10-15)23(24,25)26;/h2-10,16-21,28-30H,11-12H2,1H3,(H,31,32);/q;+1/p-1/t16?,17-,18-,19+,20-,21+;/m0./s1
• InChIKey: RRKRXIFOHFBLHY-YEZSYGFXSA-M

名称和登记号

名称

• IUPAC标准名: sodium (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[methyl({3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl})amino]oxane-2-carboxylate
• IUPAC传统名: sodium (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[methyl({3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl})amino]oxane-2-carboxylate
• 别名: 1-Deoxy-1-[methyl[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-β-D-glucopyranuronic Acid; Fluoxetine N-β-D-Glucuronide Sodium Salt

登记号

• PubChem SID: 162263337
• PubChem CID: 71316863

理论计算性质

• Acid pKa: 3.3675983
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.100094624
• LogD (pH = 7.4): -0.82984674
• Log P: -0.0689478
• 摩尔折射率: 124.0288 cm^3
• 极化性: 43.998035 Å^3
• 极化表面积: 122.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - F597105

A glucuronide metabolite of Fluoxetine (F597100) in humans.

参考文献

• Lemberger, L., et al.: J. Clin. Psychiatry, 46, 14 (1985)