5-[(4-fluorophenyl)methyl]-5-{3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase ID: 535071
• Molecular Formular: C24H26F2N2O2
• Molecular Mass: 412.4722464
• Monoisotopic Mass: 412.19623452
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(F)cc2)C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)CC1(CCC(=O)N1)CCC(=O)N1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C24H26F2N2O2/c25-19-7-3-17(4-8-19)16-24(13-11-22(29)27-24)14-12-23(30)28-15-1-2-21(28)18-5-9-20(26)10-6-18/h3-10,21H,1-2,11-16H2,(H,27,29)
• InChIKey: JTBOEMFSMGZQKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-fluorophenyl)methyl]-5-{3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-[(4-fluorophenyl)methyl]-5-{3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• Synonyms: 5-(4-fluorobenzyl)-5-{3-[2-(4-fluorophenyl)-1-pyrrolidinyl]-3-oxopropyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.578111
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5365686
• LogD (pH = 7.4): 3.5365689
• Log P: 3.536569
• Molar Refractivity: 110.5965 cm^3
• Polarizability: 42.316994 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.13
• LOG S: -4.44
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6