5-[2-(benzylamino)ethyl]-1-[2-(2-methoxyphenyl)ethyl]pyrrolidin-2-one

• ChemBase ID: 862299
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: N1(C(=O)CCC1CCNCc1ccccc1)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCN1C(CCNCc2ccccc2)CCC1=O
• InChI: InChI=1S/C22H28N2O2/c1-26-21-10-6-5-9-19(21)14-16-24-20(11-12-22(24)25)13-15-23-17-18-7-3-2-4-8-18/h2-10,20,23H,11-17H2,1H3
• InChIKey: NTVVXGOYKLVVJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(benzylamino)ethyl]-1-[2-(2-methoxyphenyl)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-[2-(benzylamino)ethyl]-1-[2-(2-methoxyphenyl)ethyl]pyrrolidin-2-one
• Synonyms: 5-[2-(benzylamino)ethyl]-1-[2-(2-methoxyphenyl)ethyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.7341908
• Log P: 2.9793262
• Molar Refractivity: 104.858 cm^3
• Polarizability: 41.035164 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21620998

供应商提供(Chembridge)

• Log P: 3.63
• LOG S: -2.96
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 1