1-tert-butyl-5-oxo-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}pyrrolidine-3-carboxamide

• ChemBase ID: 862864
• Molecular Formular: C18H23F3N2O3
• Molecular Mass: 372.3820296
• Monoisotopic Mass: 372.16607727
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1c(OC(F)(F)F)cccc1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C18H23F3N2O3/c1-17(2,3)23-11-13(10-15(23)24)16(25)22-9-8-12-6-4-5-7-14(12)26-18(19,20)21/h4-7,13H,8-11H2,1-3H3,(H,22,25)
• InChIKey: FYDJQRDCHFFVGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-5-oxo-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-tert-butyl-5-oxo-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}pyrrolidine-3-carboxamide
• Synonyms: 1-tert-butyl-5-oxo-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.066301
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9376576
• LogD (pH = 7.4): 2.9376576
• Log P: 2.9376578
• Molar Refractivity: 86.2029 cm^3
• Polarizability: 34.121758 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.53
• LOG S: -4.08
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7