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

• ChemBase ID: 341097
• Molecular Formular: C21H24ClFN2O
• Molecular Mass: 374.8794632
• Monoisotopic Mass: 374.1561193
• SMILES: N1(C(=O)CCC1CCNCc1c(F)cccc1)CCc1c(Cl)cccc1
• Canonical SMILES: O=C1CCC(N1CCc1ccccc1Cl)CCNCc1ccccc1F
• InChI: InChI=1S/C21H24ClFN2O/c22-19-7-3-1-5-16(19)12-14-25-18(9-10-21(25)26)11-13-24-15-17-6-2-4-8-20(17)23/h1-8,18,24H,9-15H2
• InChIKey: QWYFPOZUWLPFAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.845669
• LogD (pH = 7.4): 2.3171337
• Log P: 3.8837442
• Molar Refractivity: 103.416 cm^3
• Polarizability: 40.0157 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: 4.29
• LOG S: -3.63
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8