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

• ChemBase ID: 832880
• Molecular Formular: C23H29FN2O4
• Molecular Mass: 416.4857632
• Monoisotopic Mass: 416.21113564
• SMILES: N1(C(=O)CCC1CCNCc1c(F)cccc1)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2C(CCNCc3ccccc3F)CCC2=O)cc(c1OC)OC
• InChI: InChI=1S/C23H29FN2O4/c1-28-20-12-16(13-21(29-2)23(20)30-3)15-26-18(8-9-22(26)27)10-11-25-14-17-6-4-5-7-19(17)24/h4-7,12-13,18,25H,8-11,14-15H2,1-3H3
• InChIKey: XCFHZEZDZVVLIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.52004725
• LogD (pH = 7.4): 0.9514226
• Log P: 2.5180244
• Molar Refractivity: 113.2458 cm^3
• Polarizability: 43.88139 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.52
• LOG S: -3.15
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7