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

• ChemBase ID: 615263
• Molecular Formular: C20H23FN2O3
• Molecular Mass: 358.4066232
• Monoisotopic Mass: 358.16927083
• SMILES: N1(C(=O)CC(C1)NCc1cc(cc(c1)OC)OC)Cc1ccc(F)cc1
• Canonical SMILES: COc1cc(CNC2CN(C(=O)C2)Cc2ccc(cc2)F)cc(c1)OC
• InChI: InChI=1S/C20H23FN2O3/c1-25-18-7-15(8-19(10-18)26-2)11-22-17-9-20(24)23(13-17)12-14-3-5-16(21)6-4-14/h3-8,10,17,22H,9,11-13H2,1-2H3
• InChIKey: ACZFPTIPHYLFLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.35147488
• LogD (pH = 7.4): 1.3631691
• Log P: 2.3270748
• Molar Refractivity: 97.1622 cm^3
• Polarizability: 37.671528 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.53
• LOG S: -2.62
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4