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

• ChemBase ID: 348696
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: N1(C(=O)CCC1CCNCc1ccc(cc1)OC)CCCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)CNCCC1CCC(=O)N1CCCc1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-27-22-12-9-20(10-13-22)18-24-16-15-21-11-14-23(26)25(21)17-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-10,12-13,21,24H,5,8,11,14-18H2,1H3
• InChIKey: JGNAOTBIZKUCBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)-1-(3-phenylpropyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)-1-(3-phenylpropyl)pyrrolidin-2-one
• Synonyms: 5-{2-[(4-methoxybenzyl)amino]ethyl}-1-(3-phenylpropyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23848787
• LogD (pH = 7.4): 1.2607393
• Log P: 3.423895
• Molar Refractivity: 109.459 cm^3
• Polarizability: 42.880318 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.73
• LOG S: -3.42
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9