methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[1-azido-3-(naphthalen-1-yloxy)propan-2-yl]oxy}oxane-2-carboxylate

• ChemBase编号: 161032
• 分子式: C26H29N3O11
• 平均质量: 559.52196
• 单一同位素质量: 559.18020876
• SMILES: c1ccc2c(c1)c(ccc2)OCC(O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC)CN=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=NCC(O[C@@H]1O[C@@H](C(=O)OC)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)COc1cccc2c1cccc2
• InChI: InChI=1S/C26H29N3O11/c1-14(30)36-21-22(37-15(2)31)24(38-16(3)32)26(40-23(21)25(33)34-4)39-18(12-28-29-27)13-35-20-11-7-9-17-8-5-6-10-19(17)20/h5-11,18,21-24,26H,12-13H2,1-4H3/t18?,21-,22-,23-,24+,26+/m0/s1
• InChIKey: BSDOVVXRNFXMST-BUBAJCOJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[1-azido-3-(naphthalen-1-yloxy)propan-2-yl]oxy}oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[1-azido-3-(naphthalen-1-yloxy)propan-2-yl]oxy}oxane-2-carboxylate
• 别名: rac-1-(Azidomethyl)-2-(1-naphthalenyloxy)ethyl β-D-Glucopyranosiduronic Acid Methyl Ester 2',3',4'-Triacetate

登记号

• PubChem SID: 162255167
• PubChem CID: 71313590

理论计算性质

• Acid pKa: 19.708893
• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 2.2096224
• LogD (pH = 7.4): 2.2096224
• Log P: 2.323668
• 摩尔折射率: 132.023 cm^3
• 极化性: 54.13526 Å^3
• 极化表面积: 162.32 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane

详细说明

Toronto Research Chemicals - A853000

Intermediate in the preparation of Propranolol metabolites