5-(4-fluorophenyl)-1-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-N-(2-hydroxyphenyl)-4-(2H5)phenyl-2-(propan-2-yl)-1H-pyrrole-3-carboxamide

• ChemBase编号: 170257
• 分子式: C33H33FN2O5
• 平均质量: 556.6239232
• 单一同位素质量: 556.23735039
• SMILES: c1(c(c(n(c1C(C)C)CC[C@@H]1C[C@H](CC(=O)O1)O)c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1O
• Canonical SMILES: O[C@@H]1C[C@@H](CCn2c(C(C)C)c(c(c2c2ccc(cc2)F)c2ccccc2)C(=O)Nc2ccccc2O)OC(=O)C1
• InChI: InChI=1S/C33H33FN2O5/c1-20(2)31-30(33(40)35-26-10-6-7-11-27(26)38)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-25-18-24(37)19-28(39)41-25/h3-15,20,24-25,37-38H,16-19H2,1-2H3,(H,35,40)/t24-,25-/m1/s1
• InChIKey: MNECBMZJZFGTIK-JWQCQUIFSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-1-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-N-(2-hydroxyphenyl)-4-(^2H₅)phenyl-2-(propan-2-yl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-(4-fluorophenyl)-1-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-N-(2-hydroxyphenyl)-2-isopropyl-4-(^2H₅)phenylpyrrole-3-carboxamide
• 别名: 5-(4-Fluorophenyl)-N-(2-hydroxyphenyl)-2-(1-methylethyl)-4-phenyl-1-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1H-pyrrole-3-carboxamide-d5; 2-Hydroxy Atorvastatin Lactone-d5

登记号

• CAS号: 265989-50-2
• PubChem SID: 164226167
• PubChem CID: 10816722

理论计算性质

• Acid pKa: 8.755879
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 5.7478137
• LogD (pH = 7.4): 5.729464
• Log P: 5.7480526
• 摩尔折射率: 156.6871 cm^3
• 极化性: 61.80052 Å^3
• 极化表面积: 100.79 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: Chloroform; DMF; DMSO; Ethyl Acetate; Methanol
• 外观: Beige to Yellow Solid
• 熔点: 103-107°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - H828957

An isotopically labelled metabolite of Atorvastin, a selective, competitive HMG-CoA reductase inhibitor. Atorvastin is the only drug in its class specfically indicated for lowering both elevated LDL-cholesterol and triglycerides in patients with hypercho