5-(2-{[(3-fluorophenyl)methyl]amino}ethyl)-1-[3-(propan-2-yloxy)propyl]pyrrolidin-2-one

• ChemBase ID: 344194
• Molecular Formular: C19H29FN2O2
• Molecular Mass: 336.4441632
• Monoisotopic Mass: 336.2213064
• SMILES: N1(C(=O)CCC1CCNCc1cc(F)ccc1)CCCOC(C)C
• Canonical SMILES: CC(OCCCN1C(CCNCc2cccc(c2)F)CCC1=O)C
• InChI: InChI=1S/C19H29FN2O2/c1-15(2)24-12-4-11-22-18(7-8-19(22)23)9-10-21-14-16-5-3-6-17(20)13-16/h3,5-6,13,15,18,21H,4,7-12,14H2,1-2H3
• InChIKey: IUIUVJONUXBNMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[(3-fluorophenyl)methyl]amino}ethyl)-1-[3-(propan-2-yloxy)propyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{[(3-fluorophenyl)methyl]amino}ethyl)-1-(3-isopropoxypropyl)pyrrolidin-2-one
• Synonyms: 5-{2-[(3-fluorobenzyl)amino]ethyl}-1-(3-isopropoxypropyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1067244
• LogD (pH = 7.4): 0.052298445
• Log P: 2.0529325
• Molar Refractivity: 94.3199 cm^3
• Polarizability: 36.61865 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: 2.95
• LOG S: -2.88
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9