(6S)-6-[(E)-2-[2-(2H5)cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-5,6-dihydro-2H-pyran-2-one

• ChemBase编号: 165722
• 分子式: C25H20FNO2
• 平均质量: 385.4302032
• 单一同位素质量: 385.14780711
• SMILES: c12c(c(c(c(n1)C1CC1)/C=C/[C@@H]1CC=CC(=O)O1)c1ccc(cc1)F)cccc2
• Canonical SMILES: O=C1C=CC[C@H](O1)/C=C/c1c(nc2c(c1c1ccc(cc1)F)cccc2)C1CC1
• InChI: InChI=1S/C25H20FNO2/c26-18-12-10-16(11-13-18)24-20-5-1-2-6-22(20)27-25(17-8-9-17)21(24)15-14-19-4-3-7-23(28)29-19/h1-3,5-7,10-15,17,19H,4,8-9H2/b15-14+/t19-/m0/s1
• InChIKey: MFFUQPAEKQJJQL-IQGVVSCOSA-N

名称和登记号

名称

• IUPAC标准名: (6S)-6-[(E)-2-[2-(^2H₅)cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-5,6-dihydro-2H-pyran-2-one
• IUPAC传统名: (6S)-6-[(E)-2-[2-(^2H₅)cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-5,6-dihydropyran-2-one
• 别名: (6S)-6-[(1E)-2-[2-Cyclopropyl-d5-4-(4-fluorophenyl)-3-quinolinyl]ethenyl]tetrahydro-2H-pyran-2-one; 4-Dehydroxy-3-dehydro-pitavastatin-d5 Lactone

登记号

• PubChem SID: 162259855
• PubChem CID: 71315360

理论计算性质

• Acid pKa: 17.302439
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.0106587
• LogD (pH = 7.4): 6.07726
• Log P: 6.078181
• 摩尔折射率: 111.8684 cm^3
• 极化性: 44.90149 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

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

安全信息

• 保存条件: -20°C Freezer, Under inert atmosphere

详细说明

Toronto Research Chemicals - D230642

A labelled metabolite of Pitavastatin in humans and monkeys.

参考文献

• Yamada, I. et al.: Xenobiotica 33, 789 (2003)