1-(3-methylbutyl)-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one

• ChemBase ID: 548358
• Molecular Formular: C19H27F3N2O
• Molecular Mass: 356.4256896
• Monoisotopic Mass: 356.20754815
• SMILES: N1(C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1)CCC(C)C
• Canonical SMILES: CC(CCN1C(CCNCc2cccc(c2)C(F)(F)F)CCC1=O)C
• InChI: InChI=1S/C19H27F3N2O/c1-14(2)9-11-24-17(6-7-18(24)25)8-10-23-13-15-4-3-5-16(12-15)19(20,21)22/h3-5,12,14,17,23H,6-11,13H2,1-2H3
• InChIKey: WHXUVTYGXYWGRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbutyl)-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-methylbutyl)-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• Synonyms: 1-(3-methylbutyl)-5-(2-{[3-(trifluoromethyl)benzyl]amino}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.43801808
• LogD (pH = 7.4): 1.5240498
• Log P: 3.61263
• Molar Refractivity: 93.4231 cm^3
• Polarizability: 35.410107 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.48
• LOG S: -3.97
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7