5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)-1-(2-phenylethyl)pyrrolidin-2-one

• ChemBase ID: 388847
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: N1(C(=O)CCC1CCNCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)CNCCC1CCC(=O)N1CCc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-26-21-9-5-8-19(16-21)17-23-14-12-20-10-11-22(25)24(20)15-13-18-6-3-2-4-7-18/h2-9,16,20,23H,10-15,17H2,1H3
• InChIKey: FIOLOCRVJQCIAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)-1-(2-phenylethyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)-1-(2-phenylethyl)pyrrolidin-2-one
• Synonyms: 5-{2-[(3-methoxybenzyl)amino]ethyl}-1-(2-phenylethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19747745
• LogD (pH = 7.4): 0.87647647
• Log P: 2.9793262
• Molar Refractivity: 104.858 cm^3
• Polarizability: 41.03504 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.35
• LOG S: -2.97
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8