methyl (2R,3R,4S)-4-(cyanoamino)-3-acetamido-2-[(1R,2R)-1,2,3-tris(acetyloxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylate

• ChemBase编号: 165152
• 分子式: C19H25N3O10
• 平均质量: 455.4159
• 单一同位素质量: 455.15399402
• SMILES: C1=C(O[C@H]([C@@H]([C@H]1NC#N)NC(=O)C)[C@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC
• Canonical SMILES: N#CN[C@H]1C=C(O[C@H]([C@@H]1NC(=O)C)[C@H]([C@H](OC(=O)C)COC(=O)C)OC(=O)C)C(=O)OC
• InChI: InChI=1S/C19H25N3O10/c1-9(23)22-16-13(21-8-20)6-14(19(27)28-5)32-18(16)17(31-12(4)26)15(30-11(3)25)7-29-10(2)24/h6,13,15-18,21H,7H2,1-5H3,(H,22,23)/t13-,15+,16+,17-,18+/m0/s1
• InChIKey: UDLJDHWFIOYHGL-IREHDKGXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,3R,4S)-4-(cyanoamino)-3-acetamido-2-[(1R,2R)-1,2,3-tris(acetyloxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylate
• IUPAC传统名: methyl (4S,5R,6R)-4-(cyanoamino)-5-acetamido-6-[(1R,2R)-1,2,3-tris(acetyloxy)propyl]-5,6-dihydro-4H-pyran-2-carboxylate
• 别名: 5-(Acetylamino)-4-(N-cyano)amino-2,6-anhydro-3,4,5-trideoxy-D-glycero-D-galacto-Non-2-enonic Acid Methyl Ester 7,8,9-Triacetate; N-Cyano Zanamivir Amine Triacetate Methyl Ester

登记号

• CAS号: 1228216-82-7
• PubChem SID: 162259285
• PubChem CID: 71315059

理论计算性质

• Acid pKa: 9.514151
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.6793339
• LogD (pH = 7.4): -1.6793369
• Log P: -1.6793333
• 摩尔折射率: 103.7253 cm^3
• 极化性: 41.091995 Å^3
• 极化表面积: 179.35 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - C987705

Intermediate in the preparation of Zanamivir.