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

• ChemBase ID: 406796
• Molecular Formular: C21H24F2N2O
• Molecular Mass: 358.4248664
• Monoisotopic Mass: 358.18566984
• SMILES: N1(C(=O)CCC1CCNCc1c(F)cccc1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(CCNCc2ccccc2F)CCC1=O
• InChI: InChI=1S/C21H24F2N2O/c22-18-7-5-16(6-8-18)12-14-25-19(9-10-21(25)26)11-13-24-15-17-3-1-2-4-20(17)23/h1-8,19,24H,9-15H2
• InChIKey: SIPHZKIOBNKCQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.38432625
• LogD (pH = 7.4): 1.8557909
• Log P: 3.4224014
• Molar Refractivity: 98.8276 cm^3
• Polarizability: 37.810066 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.0
• LOG S: -3.73
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8