tert-butyl (3S,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate

• ChemBase编号: 160879
• 分子式: C37H43FN2O5
• 平均质量: 614.7461232
• 单一同位素质量: 614.31560071
• SMILES: c1(c(c(n(c1C(C)C)CC[C@H](C[C@@H](CC(=O)OC(C)(C)C)O)O)c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1
• Canonical SMILES: O[C@@H](C[C@@H](CC(=O)OC(C)(C)C)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C37H43FN2O5/c1-24(2)34-33(36(44)39-28-14-10-7-11-15-28)32(25-12-8-6-9-13-25)35(26-16-18-27(38)19-17-26)40(34)21-20-29(41)22-30(42)23-31(43)45-37(3,4)5/h6-19,24,29-30,41-42H,20-23H2,1-5H3,(H,39,44)/t29-,30+/m1/s1
• InChIKey: GCPKKGVOCBYRML-IHLOFXLRSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3S,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate
• IUPAC传统名: tert-butyl (3S,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoate
• 别名: [R-(R*,S*)-2-(4-Fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic Acid tert-Butyl Ester; 10-trans-Atorvastatin tert-Butyl Ester

登记号

• CAS号: 1217751-95-5
• PubChem SID: 162255014
• PubChem CID: 46780497

理论计算性质

• Acid pKa: 11.824291
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 6.5870004
• LogD (pH = 7.4): 6.586985
• Log P: 6.5870004
• 摩尔折射率: 176.7731 cm^3
• 极化性: 69.82107 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - A791840

Intermediate in the preparation of Atorvastatin 10-Trans (Atorvastatin Impurity AT10)