5-(2-{[(4-fluorophenyl)methyl]amino}ethyl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-one

• ChemBase ID: 344596
• Molecular Formular: C23H24FN3OS
• Molecular Mass: 409.5195632
• Monoisotopic Mass: 409.16241162
• SMILES: N1(C(=O)CCC1CCNCc1ccc(F)cc1)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CNCCC1CCC(=O)N1Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C23H24FN3OS/c24-19-8-6-17(7-9-19)14-25-13-12-20-10-11-23(28)27(20)15-22-26-21(16-29-22)18-4-2-1-3-5-18/h1-9,16,20,25H,10-15H2
• InChIKey: RYKOQNRBOGGAFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[(4-fluorophenyl)methyl]amino}ethyl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{[(4-fluorophenyl)methyl]amino}ethyl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-one
• Synonyms: 5-{2-[(4-fluorobenzyl)amino]ethyl}-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5847878
• LogD (pH = 7.4): 1.6885161
• Log P: 3.7560732
• Molar Refractivity: 113.1558 cm^3
• Polarizability: 45.02794 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.66
• LOG S: -4.46
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8