(2S,3S,4S,5R,6S)-6-{4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

• ChemBase编号: 167231
• 分子式: C20H29NO8
• 平均质量: 411.44616
• 单一同位素质量: 411.18931689
• SMILES: c1cc(ccc1C(C1(CCCCC1)O)CN)O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@@H]1O)C(=O)O
• Canonical SMILES: NCC(C1(O)CCCCC1)c1ccc(cc1)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C20H29NO8/c21-10-13(20(27)8-2-1-3-9-20)11-4-6-12(7-5-11)28-19-16(24)14(22)15(23)17(29-19)18(25)26/h4-7,13-17,19,22-24,27H,1-3,8-10,21H2,(H,25,26)/t13?,14-,15-,16+,17-,19+/m0/s1
• InChIKey: VNRFTNKWISCOMJ-KUIQUDTGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-6-{4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6S)-6-{4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
• 别名: rac N,N-Didesmethyl-O-desmethyl Venlafaxine Glucuronide

登记号

• PubChem SID: 162261364
• PubChem CID: 71316024

理论计算性质

• Acid pKa: 2.956088
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -2.434429
• LogD (pH = 7.4): -2.43722
• Log P: -2.4338312
• 摩尔折射率: 100.4844 cm^3
• 极化性: 40.590706 Å^3
• 极化表面积: 162.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Off-White to Pale Yellow Solid
• 熔点: 200-202°C

安全信息

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

详细说明

Toronto Research Chemicals - D440975

A metabolite of Venlafaxine.