prop-2-en-1-yl (3R,5R)-7-[5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-(propan-2-yl)-2,3-dihydro-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate

• ChemBase编号: 160872
• 分子式: C36H39FN2O6
• 平均质量: 614.7030632
• 单一同位素质量: 614.2792152
• SMILES: C1(=C(N(C(=O)C1(C(=O)Nc1ccccc1)C(C)C)CC[C@H](C[C@H](CC(=O)OCC=C)O)O)c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: C=CCOC(=O)C[C@@H](C[C@@H](CCN1C(=C(C(C1=O)(C(C)C)C(=O)Nc1ccccc1)c1ccccc1)c1ccc(cc1)F)O)O
• InChI: InChI=1S/C36H39FN2O6/c1-4-21-45-31(42)23-30(41)22-29(40)19-20-39-33(26-15-17-27(37)18-16-26)32(25-11-7-5-8-12-25)36(24(2)3,35(39)44)34(43)38-28-13-9-6-10-14-28/h4-18,24,29-30,40-41H,1,19-23H2,2-3H3,(H,38,43)/t29-,30-,36?/m1/s1
• InChIKey: ZCVWJLGMYPURHV-QTHLJSQGSA-N

名称和登记号

名称

• IUPAC标准名: prop-2-en-1-yl (3R,5R)-7-[5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-(propan-2-yl)-2,3-dihydro-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate
• IUPAC传统名: prop-2-en-1-yl (3R,5R)-7-[5-(4-fluorophenyl)-3-isopropyl-2-oxo-4-phenyl-3-(phenylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoate
• 别名: (βR,δR)-5-(4-Fluorophenyl)-2,3-dihydro-β,δ-dihydroxy-3-(1-methylethyl)-2-oxo-4-phenyl-3-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic Acid Allyl Ester; Atorvastatin Lactam Allyl Ester

登记号

• PubChem SID: 162255007
• PubChem CID: 71313519

理论计算性质

• Acid pKa: 13.265079
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.6626234
• LogD (pH = 7.4): 4.6626225
• Log P: 4.6626234
• 摩尔折射率: 172.1154 cm^3
• 极化性: 65.66169 Å^3
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - A791800

Intermediate in the preparation of Atorvastatin degradation products.