(3R,4S)-4-{4-[(tert-butyldiphenylsilyl)oxy]phenyl}-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one

• ChemBase编号: 168855
• 分子式: C40H39F2NO3Si
• 平均质量: 647.8248664
• 单一同位素质量: 647.26672709
• SMILES: c1cc(ccc1[C@H](CC[C@H]1C(=O)N([C@@H]1c1ccc(cc1)O[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)c1ccc(cc1)F)O)F
• Canonical SMILES: Fc1ccc(cc1)N1C(=O)[C@@H]([C@H]1c1ccc(cc1)O[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)CC[C@@H](c1ccc(cc1)F)O
• InChI: InChI=1S/C40H39F2NO3Si/c1-40(2,3)47(34-10-6-4-7-11-34,35-12-8-5-9-13-35)46-33-24-16-29(17-25-33)38-36(26-27-37(44)28-14-18-30(41)19-15-28)39(45)43(38)32-22-20-31(42)21-23-32/h4-25,36-38,44H,26-27H2,1-3H3/t36-,37+,38-/m1/s1
• InChIKey: MUXDGYNFNRDXRZ-NVLDWDGTSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-{4-[(tert-butyldiphenylsilyl)oxy]phenyl}-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one
• IUPAC传统名: (3R,4S)-4-{4-[(tert-butyldiphenylsilyl)oxy]phenyl}-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one
• 别名: (3R,4S)-1-(4-Fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-tert-butyldiphenylsilyloxyphenyl)-2-azetidinone; Ezetimibe Phenoxy tert-Butyldiphenylsilyl Ether

登记号

• CAS号: 1042722-66-6
• PubChem SID: 162262987
• PubChem CID: 57369485

理论计算性质

• Acid pKa: 14.443297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 9.9998
• LogD (pH = 7.4): 9.9998
• Log P: 9.9998
• 摩尔折射率: 178.0982 cm^3
• 极化性: 71.10414 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: White Foam

详细说明

Toronto Research Chemicals - E975070

Ezetimibe Phenoxy tert-butyldiphenylsilyl ether is a substituted Ezetimibe (E975000).