N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)cyclobutanecarboxamide

• ChemBase ID: 604285
• Molecular Formular: C17H19F3N2O2
• Molecular Mass: 340.3401696
• Monoisotopic Mass: 340.13986252
• SMILES: N1(C(=O)CC(NC(=O)C2CCC2)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(C1CCC1)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O2/c18-17(19,20)14-7-2-1-4-12(14)9-22-10-13(8-15(22)23)21-16(24)11-5-3-6-11/h1-2,4,7,11,13H,3,5-6,8-10H2,(H,21,24)
• InChIKey: UPUYBYQDCSKMRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)cyclobutanecarboxamide
• IUPAC Traditional name: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)cyclobutanecarboxamide
• Synonyms: N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.863699
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2637217
• LogD (pH = 7.4): 2.2637217
• Log P: 2.263722
• Molar Refractivity: 82.0499 cm^3
• Polarizability: 30.842087 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.06
• LOG S: -3.27
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4