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

• ChemBase ID: 653091
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(C(=O)CCC1CCNCc1ccc(cc1)OC)CCc1cnccc1
• Canonical SMILES: COc1ccc(cc1)CNCCC1CCC(=O)N1CCc1cccnc1
• InChI: InChI=1S/C21H27N3O2/c1-26-20-7-4-18(5-8-20)16-23-13-10-19-6-9-21(25)24(19)14-11-17-3-2-12-22-15-17/h2-5,7-8,12,15,19,23H,6,9-11,13-14,16H2,1H3
• InChIKey: ZRVMRAZJZXIZTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5146334
• LogD (pH = 7.4): -0.4028071
• Log P: 1.7616539
• Molar Refractivity: 102.7011 cm^3
• Polarizability: 40.120514 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -2.28
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8