N-[(2,6-difluorophenyl)methyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase ID: 384552
• Molecular Formular: C22H23F3N2O3
• Molecular Mass: 420.4248296
• Monoisotopic Mass: 420.16607727
• SMILES: c1(CNC(=O)CCC2(NC(=O)CC2)Cc2c(cc(cc2)OC)F)c(F)cccc1F
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCc2c(F)cccc2F)CCC(=O)N1
• InChI: InChI=1S/C22H23F3N2O3/c1-30-15-6-5-14(19(25)11-15)12-22(10-8-21(29)27-22)9-7-20(28)26-13-16-17(23)3-2-4-18(16)24/h2-6,11H,7-10,12-13H2,1H3,(H,26,28)(H,27,29)
• InChIKey: OSGWBGUIYYUBRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,6-difluorophenyl)methyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-[(2,6-difluorophenyl)methyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• Synonyms: N-(2,6-difluorobenzyl)-3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302133
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.832359
• LogD (pH = 7.4): 2.8323543
• Log P: 2.832359
• Molar Refractivity: 105.1682 cm^3
• Polarizability: 39.83022 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.1
• LOG S: -3.3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7