(2S,3S,4S,5R,6R)-6-{[1-azido-3-(9H-carbazol-4-yloxy)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

• ChemBase编号: 161039
• 分子式: C21H22N4O8
• 平均质量: 458.42138
• 单一同位素质量: 458.14376368
• SMILES: C(C(COc1cccc2c1c1c([nH]2)cccc1)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O)O)O)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=NCC(O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)COc1cccc2c1c1ccccc1[nH]2
• InChI: InChI=1S/C21H22N4O8/c22-25-23-8-10(32-21-18(28)16(26)17(27)19(33-21)20(29)30)9-31-14-7-3-6-13-15(14)11-4-1-2-5-12(11)24-13/h1-7,10,16-19,21,24,26-28H,8-9H2,(H,29,30)/t10?,16-,17-,18+,19-,21+/m0/s1
• InChIKey: YQBUSJUVRBZOFQ-UHSUVFMESA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6R)-6-{[1-azido-3-(9H-carbazol-4-yloxy)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6R)-6-{[1-azido-3-(9H-carbazol-4-yloxy)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
• 别名: 2-(9H-Carbazol-4-yloxy)-1-[azidomethyl]ethyl β-D-Glucopyranosiduronic Acid; 4-[1'-(3'-Azido-1',2'-propanediol)]carbazole 2'-O-β-D-Glucuronide

登记号

• PubChem SID: 162255174
• PubChem CID: 71313593

理论计算性质

• Acid pKa: 3.1360288
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -1.4686322
• LogD (pH = 7.4): -2.5875254
• Log P: 0.9825608
• 摩尔折射率: 110.7634 cm^3
• 极化性: 45.64085 Å^3
• 极化表面积: 170.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Brown Solid

详细说明

Toronto Research Chemicals - A856300

Intermediate in the preparation of Carvedilol metabolites.