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

• ChemBase编号: 170245
• 分子式: C26H35NO7
• 平均质量: 473.5586
• 单一同位素质量: 473.24135247
• SMILES: c1cccc(c1)CCCN(CCCc1ccc(cc1)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O)CC
• Canonical SMILES: CCN(CCCc1ccccc1)CCCc1ccc(cc1)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C26H35NO7/c1-2-27(16-6-10-18-8-4-3-5-9-18)17-7-11-19-12-14-20(15-13-19)33-26-23(30)21(28)22(29)24(34-26)25(31)32/h3-5,8-9,12-15,21-24,26,28-30H,2,6-7,10-11,16-17H2,1H3,(H,31,32)/t21-,22-,23+,24-,26+/m0/s1
• InChIKey: ROSKDYIQPTYGEV-TYUWDEHNSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-6-(4-{3-[ethyl(3-phenylpropyl)amino]propyl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6S)-6-(4-{3-[ethyl(3-phenylpropyl)amino]propyl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
• 别名: 4-[3-[Ethyl(3-phenylpropyl)amino]propyl]phenol β-D-Glucopyranosiduronic Acid; 4-Hydroxy Alverine β-D-Glucuronide

登记号

• PubChem SID: 164226155
• PubChem CID: 71748893

理论计算性质

• Acid pKa: 2.9877934
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 0.4790605
• LogD (pH = 7.4): 0.4798325
• Log P: 0.48000696
• 摩尔折射率: 126.6666 cm^3
• 极化性: 50.111645 Å^3
• 极化表面积: 119.69 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H827960

A potential metabolite of Alverine.