5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)-1-[(3-methylphenyl)methyl]pyrrolidin-2-one

• ChemBase ID: 446507
• Molecular Formular: C21H25FN2O
• Molecular Mass: 340.4344032
• Monoisotopic Mass: 340.19509165
• SMILES: N1(C(=O)CCC1CCNCc1c(F)cccc1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1C(CCNCc2ccccc2F)CCC1=O
• InChI: InChI=1S/C21H25FN2O/c1-16-5-4-6-17(13-16)15-24-19(9-10-21(24)25)11-12-23-14-18-7-2-3-8-20(18)22/h2-8,13,19,23H,9-12,14-15H2,1H3
• InChIKey: QMNHJXIYJGTCAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)-1-[(3-methylphenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)-1-[(3-methylphenyl)methyl]pyrrolidin-2-one
• Synonyms: 5-{2-[(2-fluorobenzyl)amino]ethyl}-1-(3-methylbenzyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.46638793
• LogD (pH = 7.4): 1.9378577
• Log P: 3.5044596
• Molar Refractivity: 98.8974 cm^3
• Polarizability: 38.069218 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.72
• LOG S: -3.52
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7