[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(4-{[2-(methylcarbamoyl)pyridin-4-yl]oxy}phenyl)amino]oxan-2-yl]methyl acetate

• ChemBase编号: 173261
• 分子式: C27H31N3O11
• 平均质量: 573.54854
• 单一同位素质量: 573.19585883
• SMILES: c1(ccc(cc1)Oc1ccnc(c1)C(=O)NC)N[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C
• Canonical SMILES: CNC(=O)c1nccc(c1)Oc1ccc(cc1)N[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C27H31N3O11/c1-14(31)36-13-22-23(37-15(2)32)24(38-16(3)33)25(39-17(4)34)27(41-22)30-18-6-8-19(9-7-18)40-20-10-11-29-21(12-20)26(35)28-5/h6-12,22-25,27,30H,13H2,1-5H3,(H,28,35)/t22-,23-,24+,25-,27-/m1/s1
• InChIKey: VCZIKFFEAISKES-ZANOAUCBSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(4-{[2-(methylcarbamoyl)pyridin-4-yl]oxy}phenyl)amino]oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(4-{[2-(methylcarbamoyl)pyridin-4-yl]oxy}phenyl)amino]oxan-2-yl]methyl acetate
• 别名: 1-[4-[[2-[(Methylamino)carbonyl]-4-pyridinyl]oxy]phenyl]amino-1-deoxy-2,3,4,6-tetra-O-acetyl-β-D-glucopyranose; 1-[4-[[2-[(Methylamino)carbonyl]-4-pyridinyl]oxy]phenyl]amino-1-deoxy-β-D-glucopyranose Tetraacetate; 1-[4-[[2-[(Methylamino)carbonyl]-4-pyridinyl]oxy]phenyl]amino-1-deoxy-2,3,4,6-tetraacetate-β-D-glucopyranose

登记号

• PubChem SID: 164229171
• PubChem CID: 71750180

理论计算性质

• Acid pKa: 12.763387
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.5391843
• LogD (pH = 7.4): 0.5393413
• Log P: 0.53934485
• 摩尔折射率: 138.2069 cm^3
• 极化性: 54.637695 Å^3
• 极化表面积: 177.68 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Off-White Solid