(3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3-hydroxy-5-oxoheptanoic acid

• ChemBase编号: 175987
• 分子式: C33H33FN2O5
• 平均质量: 556.6239232
• 单一同位素质量: 556.23735039
• SMILES: c1(c(n(c(c1C(=O)Nc1ccccc1)C(C)C)CCC(=O)C[C@H](CC(=O)O)O)c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: O=C(C[C@H](CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C33H33FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,27,38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t27-/m1/s1
• InChIKey: HIWOZSQQGYAAGY-HHHXNRCGSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3-hydroxy-5-oxoheptanoic acid
• IUPAC传统名: (3R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3-hydroxy-5-oxoheptanoic acid
• 别名: (γR)-2-(4-Fluorophenyl)-γ-hydroxy-5-(1-methylethyl)-δ-oxo-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic Acid; 5-Oxo Atorvastatin

登记号

• PubChem SID: 164231897
• PubChem CID: 71751364

理论计算性质

• Acid pKa: 4.216667
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.749126
• LogD (pH = 7.4): 3.029988
• Log P: 6.0520506
• 摩尔折射率: 156.9495 cm^3
• 极化性: 61.72171 Å^3
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Pale Yellow Solid
• 熔点: 73-74°C

安全信息

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

详细说明

Toronto Research Chemicals - O847155

Atorvastatin Derivative