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

• ChemBase ID: 340363
• Molecular Formular: C25H28F2N2O3
• Molecular Mass: 442.4982264
• Monoisotopic Mass: 442.20679921
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)F)OC)CC(c2ccc(cc2)F)CC1
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N1)CCC(=O)N1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C25H28F2N2O3/c1-32-22-14-17(2-7-21(22)27)15-25(11-8-23(30)28-25)12-9-24(31)29-13-10-19(16-29)18-3-5-20(26)6-4-18/h2-7,14,19H,8-13,15-16H2,1H3,(H,28,30)
• InChIKey: XYBUGXMRQPHXFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.476077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.093434
• LogD (pH = 7.4): 3.093434
• Log P: 3.0934343
• Molar Refractivity: 117.3435 cm^3
• Polarizability: 44.85955 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -4.39
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6