sodium (3R,5R)-7-[2,3-diphenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate

• ChemBase编号: 165574
• 分子式: C33H35N2NaO5
• 平均质量: 562.63117
• 单一同位素质量: 562.24436651
• SMILES: c1(c(c(n(c1C(C)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)c1ccccc1)c1ccccc1)C(=O)Nc1ccccc1.[Na+]
• Canonical SMILES: O[C@@H](C[C@H](CC(=O)[O-])O)CCn1c(C(C)C)c(c(c1c1ccccc1)c1ccccc1)C(=O)Nc1ccccc1.[Na+]
• InChI: InChI=1S/C33H36N2O5.Na/c1-22(2)31-30(33(40)34-25-16-10-5-11-17-25)29(23-12-6-3-7-13-23)32(24-14-8-4-9-15-24)35(31)19-18-26(36)20-27(37)21-28(38)39;/h3-17,22,26-27,36-37H,18-21H2,1-2H3,(H,34,40)(H,38,39);/q;+1/p-1/t26-,27-;/m1./s1
• InChIKey: OLCQZYSDCODOLI-CNZCJKERSA-M

名称和登记号

名称

• IUPAC标准名: sodium (3R,5R)-7-[2,3-diphenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate
• IUPAC传统名: sodium (3R,5R)-3,5-dihydroxy-7-[2-isopropyl-4,5-diphenyl-3-(phenylcarbamoyl)pyrrol-1-yl]heptanoate
• 别名: (βR,δR)-β,δ-Dihydroxy-2-(1-methylethyl)-4,5-diphenyl-3-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic Acid Sodium Salt; Defluoro Atorvastatin Sodium Salt

登记号

• PubChem SID: 162259707
• PubChem CID: 46780576

理论计算性质

• Acid pKa: 4.3272896
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.045399
• LogD (pH = 7.4): 2.3014715
• Log P: 5.244445
• 摩尔折射率: 168.8191 cm^3
• 极化性: 62.467342 Å^3
• 极化表面积: 114.62 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: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 192-194°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D229010

An Atorvastatin impurity in bulk drug and tablets.