1-[(3-fluoro-4-methylphenyl)methyl]-5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)pyrrolidin-2-one

• ChemBase ID: 443259
• Molecular Formular: C21H24F2N2O
• Molecular Mass: 358.4248664
• Monoisotopic Mass: 358.18566984
• SMILES: N1(C(=O)CCC1CCNCc1c(F)cccc1)Cc1cc(c(cc1)C)F
• Canonical SMILES: O=C1CCC(N1Cc1ccc(c(c1)F)C)CCNCc1ccccc1F
• InChI: InChI=1S/C21H24F2N2O/c1-15-6-7-16(12-20(15)23)14-25-18(8-9-21(25)26)10-11-24-13-17-4-2-3-5-19(17)22/h2-7,12,18,24H,8-11,13-14H2,1H3
• InChIKey: MODHTYSCYJMWKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluoro-4-methylphenyl)methyl]-5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-[(3-fluoro-4-methylphenyl)methyl]-5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)pyrrolidin-2-one
• Synonyms: 5-{2-[(2-fluorobenzyl)amino]ethyl}-1-(3-fluoro-4-methylbenzyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.60908985
• LogD (pH = 7.4): 2.0805597
• Log P: 3.6471617
• Molar Refractivity: 99.1138 cm^3
• Polarizability: 37.733772 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.86
• LOG S: -3.81
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7