3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase ID: 314189
• Molecular Formular: C21H23F3N2O3
• Molecular Mass: 408.4141296
• Monoisotopic Mass: 408.16607727
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1C2CC(C1)CC2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1CC2CC1CC2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H23F3N2O3/c1-2-25-17(27)10-20(19(25)29,14-4-3-5-15(9-14)21(22,23)24)11-18(28)26-12-13-6-7-16(26)8-13/h3-5,9,13,16H,2,6-8,10-12H2,1H3
• InChIKey: ZQODFUHLGKOHLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• Synonyms: 3-[2-(2-azabicyclo[2.2.1]hept-2-yl)-2-oxoethyl]-1-ethyl-3-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.609661
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.263975
• LogD (pH = 7.4): 2.2639751
• Log P: 2.2639751
• Molar Refractivity: 99.5051 cm^3
• Polarizability: 37.563065 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.54
• LOG S: -5.32
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3