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

• ChemBase ID: 469526
• Molecular Formular: C20H22ClFN2O
• Molecular Mass: 360.8528832
• Monoisotopic Mass: 360.14046923
• SMILES: N1(C(=O)CCC1CCNCc1ccc(F)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: Fc1ccc(cc1)CNCCC1CCC(=O)N1Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H22ClFN2O/c21-17-3-1-2-16(12-17)14-24-19(8-9-20(24)25)10-11-23-13-15-4-6-18(22)7-5-15/h1-7,12,19,23H,8-11,13-14H2
• InChIKey: PYQDJIDRLKOSCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.42381558
• LogD (pH = 7.4): 1.5275257
• Log P: 3.595083
• Molar Refractivity: 98.661 cm^3
• Polarizability: 38.172523 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.93
• LOG S: -3.79
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7