4-(cyclobutylamino)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase ID: 865837
• Molecular Formular: C16H19F3N2O
• Molecular Mass: 312.3300696
• Monoisotopic Mass: 312.1449479
• SMILES: N1(C(=O)CC(C1)NC1CCC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NC1CCC1
• InChI: InChI=1S/C16H19F3N2O/c17-16(18,19)14-7-2-1-4-11(14)9-21-10-13(8-15(21)22)20-12-5-3-6-12/h1-2,4,7,12-13,20H,3,5-6,8-10H2
• InChIKey: GTLSJPPZLHILOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclobutylamino)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 4-(cyclobutylamino)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• Synonyms: 4-(cyclobutylamino)-1-[2-(trifluoromethyl)benzyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.55607134
• LogD (pH = 7.4): 0.7454985
• Log P: 2.563224
• Molar Refractivity: 77.1927 cm^3
• Polarizability: 29.229246 Å^3
• Polar Surface Area: 32.34 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: 3.36
• LOG S: -2.4
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4