2-[2-(4-fluorophenyl)-2-oxo-1-(2H5)phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide

• ChemBase编号: 169156
• 分子式: C26H24FNO3
• 平均质量: 417.4720632
• 单一同位素质量: 417.17402185
• SMILES: c1c(ccc(c1)C(=O)C(C(C(=O)C(C)C)C(=O)Nc1ccccc1)c1ccccc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)C(C(C(=O)C(C)C)C(=O)Nc1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H24FNO3/c1-17(2)24(29)23(26(31)28-21-11-7-4-8-12-21)22(18-9-5-3-6-10-18)25(30)19-13-15-20(27)16-14-19/h3-17,22-23H,1-2H3,(H,28,31)
• InChIKey: SNPBHOICIJUUFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-fluorophenyl)-2-oxo-1-(^2H₅)phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide
• IUPAC传统名: 2-[2-(4-fluorophenyl)-2-oxo-1-(^2H₅)phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide
• 别名: 4-Fluoro-α-(2-methyl-1-oxopropyl)-γ-oxo-N,β-diphenyl-d5-benzenebutanamide; 2-[2-(4-Fluorophenyl)-2-oxo-1-phenyl-d5-ethyl]-4-methyl-3-oxopentanoic Acid Phenylamide

登记号

• PubChem SID: 162263288
• PubChem CID: 10550160

理论计算性质

• Acid pKa: 9.180005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.917286
• LogD (pH = 7.4): 5.910233
• Log P: 5.9173765
• 摩尔折射率: 119.5615 cm^3
• 极化性: 45.238983 Å^3
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Light-Green Solid

详细说明

Toronto Research Chemicals - F593702

An deuterated intermediate of deuterated Atorvastatin, a selective, competitive HMG-CoA reductase inhibitor. The only drug in its class specfically indicated for lowering both elevated LDL-cholesterol and triglycerides in patients with hypercholesterolem

参考文献

• Winters, R., et al.: J. Med. Chem., 36, 1735 (1993)
• Hagmann, W., et al.: Bioorg. Med. Chem. Lett., 10, 1975 (1993)
• Istvan, E., et al.: Science, 292, 1160 (2001)