(5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)morpholin-3-one

• ChemBase编号: 162616
• 分子式: C20H16F7NO3
• 平均质量: 451.3347624
• 单一同位素质量: 451.10184092
• SMILES: N1[C@@H]([C@@H](O[C@@H](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C)OCC1=O)c1ccc(cc1)F
• Canonical SMILES: O=C1CO[C@@H]([C@H](N1)c1ccc(cc1)F)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
• InChI: InChI=1S/C20H16F7NO3/c1-10(12-6-13(19(22,23)24)8-14(7-12)20(25,26)27)31-18-17(28-16(29)9-30-18)11-2-4-15(21)5-3-11/h2-8,10,17-18H,9H2,1H3,(H,28,29)/t10-,17-,18-/m1/s1
• InChIKey: UISOBKKSNVFVOF-AQQIJUCISA-N

名称和登记号

名称

• IUPAC标准名: (5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)morpholin-3-one
• IUPAC传统名: (5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)morpholin-3-one
• 别名: (5R,6R)-6-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3-morpholinone

登记号

• CAS号: 419574-33-7
• PubChem SID: 162256751
• PubChem CID: 20722769

理论计算性质

• Acid pKa: 7.687772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.947843
• LogD (pH = 7.4): 4.794584
• Log P: 4.950331
• 摩尔折射率: 95.1061 cm^3
• 极化性: 35.167572 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

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

详细说明

Toronto Research Chemicals - B657160

A diastereomeric byproduct formed during the synthesis of Aprepitant metabolites.

参考文献

• Huskey, S., et al.: Drug Metab. Disposition, 31, 785 (2003)