(2R,3R,4R,5S,6R)-6-({2-[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamido]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

• ChemBase编号: 159749
• 分子式: C31H40N2O10
• 平均质量: 600.6567
• 单一同位素质量: 600.26829549
• SMILES: [C@H]1([C@@](CCN(C1)C[C@@H](C(=O)NCC(=O)O[C@H]1O[C@@H]([C@@H]([C@H]([C@H]1O)O)O)C(=O)O)Cc1ccccc1)(c1cc(ccc1)O)C)C
• Canonical SMILES: O=C(O[C@H]1O[C@H](C(=O)O)[C@@H]([C@H]([C@H]1O)O)O)CNC(=O)[C@@H](Cc1ccccc1)CN1CC[C@@]([C@H](C1)C)(C)c1cccc(c1)O
• InChI: InChI=1S/C31H40N2O10/c1-18-16-33(12-11-31(18,2)21-9-6-10-22(34)14-21)17-20(13-19-7-4-3-5-8-19)28(39)32-15-23(35)42-30-26(38)24(36)25(37)27(43-30)29(40)41/h3-10,14,18,20,24-27,30,34,36-38H,11-13,15-17H2,1-2H3,(H,32,39)(H,40,41)/t18-,20-,24+,25+,26-,27+,30-,31+/m0/s1
• InChIKey: CXXURJOYZYSQEO-JQGMIYLFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5S,6R)-6-({2-[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamido]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
• IUPAC传统名: (2R,3R,4R,5S,6R)-6-({2-[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamido]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
• 别名: Alvimopan Acyl-β-D-glucuronide

登记号

• PubChem SID: 162253884
• PubChem CID: 71313121

理论计算性质

• Acid pKa: 2.807627
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -1.1255175
• LogD (pH = 7.4): -1.1266469
• Log P: -1.1250687
• 摩尔折射率: 152.8579 cm^3
• 极化性: 60.66052 Å^3
• 极化表面积: 186.09 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - A575785

A glucuronide metabolite of Alvimopan (A575800).