4-(4-fluorophenyl)-2,4-dihydroxy-N,5-diphenyl-2-(propan-2-yl)-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide

• ChemBase编号: 160883
• 分子式: C26H24FNO5
• 平均质量: 449.4708632
• 单一同位素质量: 449.16385109
• SMILES: C12(C(C(OC1(C(C)C)O)(c1ccc(cc1)F)O)(c1ccccc1)O2)C(=O)Nc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C1(O)OC(C2(C1(O2)c1ccccc1)C(=O)Nc1ccccc1)(O)C(C)C
• InChI: InChI=1S/C26H24FNO5/c1-17(2)25(30)24(22(29)28-21-11-7-4-8-12-21)23(32-24,18-9-5-3-6-10-18)26(31,33-25)19-13-15-20(27)16-14-19/h3-17,30-31H,1-2H3,(H,28,29)
• InChIKey: NNEBPPHOMFPLDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-2,4-dihydroxy-N,5-diphenyl-2-(propan-2-yl)-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide
• IUPAC传统名: 4-(4-fluorophenyl)-2,4-dihydroxy-2-isopropyl-N,5-diphenyl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide
• 别名: 4-(4-Fluorophenyl)-2,4-dihydroxy-2-(1-methylethyl)-N,5-diphenyl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide; Atorvastatin Epoxy Tetrahydrofuran Impurity

登记号

• CAS号: 873950-19-7
• PubChem SID: 162255018
• PubChem CID: 11554184

理论计算性质

• Acid pKa: 9.854298
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 5.380007
• LogD (pH = 7.4): 5.378504
• Log P: 5.380026
• 摩尔折射率: 119.2657 cm^3
• 极化性: 46.27708 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - A791860

Atorvastatin (A791750) impurity.

参考文献

• Kracun, M. et al.: J. Pharmac. Biomed. Anal., 50, 729 (2009)