N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-oxo-4-phenylbutanamide

• ChemBase ID: 550267
• Molecular Formular: C21H21FN2O3
• Molecular Mass: 368.4014432
• Monoisotopic Mass: 368.15362076
• SMILES: N1(C(=O)CC(C1)NC(=O)CCC(=O)c1ccccc1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)Cc1cccc(c1)F)CCC(=O)c1ccccc1
• InChI: InChI=1S/C21H21FN2O3/c22-17-8-4-5-15(11-17)13-24-14-18(12-21(24)27)23-20(26)10-9-19(25)16-6-2-1-3-7-16/h1-8,11,18H,9-10,12-14H2,(H,23,26)
• InChIKey: OVBQXZJXGLDKAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-oxo-4-phenylbutanamide
• IUPAC Traditional name: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-oxo-4-phenylbutanamide
• Synonyms: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-4-oxo-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5292425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8833122
• LogD (pH = 7.4): 1.8833122
• Log P: 1.8833122
• Molar Refractivity: 99.0028 cm^3
• Polarizability: 37.912792 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.28
• LOG S: -3.57
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7