5-(2-{[(4-fluorophenyl)methyl]amino}ethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

• ChemBase ID: 352699
• Molecular Formular: C22H27FN2O2
• Molecular Mass: 370.4603832
• Monoisotopic Mass: 370.20565633
• SMILES: N1(C(=O)CCC1CCNCc1ccc(F)cc1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(CCNCc2ccc(cc2)F)CCC1=O
• InChI: InChI=1S/C22H27FN2O2/c1-27-21-9-4-17(5-10-21)13-15-25-20(8-11-22(25)26)12-14-24-16-18-2-6-19(23)7-3-18/h2-7,9-10,20,24H,8,11-16H2,1H3
• InChIKey: GVQGGQKPIBMTQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.049240533
• LogD (pH = 7.4): 1.0544624
• Log P: 3.1220284
• Molar Refractivity: 105.0744 cm^3
• Polarizability: 40.664925 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.78
• LOG S: -3.33
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8