3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-methylphenyl)ethyl]propanamide

• ChemBase ID: 388877
• Molecular Formular: C23H27FN2O2
• Molecular Mass: 382.4710832
• Monoisotopic Mass: 382.20565633
• SMILES: N1C(Cc2ccc(F)cc2)(CCC(=O)NCCc2ccc(cc2)C)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)F)NCCc1ccc(cc1)C
• InChI: InChI=1S/C23H27FN2O2/c1-17-2-4-18(5-3-17)12-15-25-21(27)10-13-23(14-11-22(28)26-23)16-19-6-8-20(24)9-7-19/h2-9H,10-16H2,1H3,(H,25,27)(H,26,28)
• InChIKey: JNEVZUIUTTXTGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-methylphenyl)ethyl]propanamide
• IUPAC Traditional name: 3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-methylphenyl)ethyl]propanamide
• Synonyms: 3-[2-(4-fluorobenzyl)-5-oxo-2-pyrrolidinyl]-N-[2-(4-methylphenyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.68736
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.506709
• LogD (pH = 7.4): 3.5067089
• Log P: 3.506709
• Molar Refractivity: 108.0684 cm^3
• Polarizability: 41.440308 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.39
• LOG S: -3.99
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 8