5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[1-(thiophen-2-yl)ethyl]pyrrolidin-2-one

• ChemBase ID: 681559
• Molecular Formular: C20H25FN2O2S
• Molecular Mass: 376.4881032
• Monoisotopic Mass: 376.16207727
• SMILES: N1(C(=O)CCC1CCNCCOc1ccc(F)cc1)C(c1sccc1)C
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1C(c1cccs1)C
• InChI: InChI=1S/C20H25FN2O2S/c1-15(19-3-2-14-26-19)23-17(6-9-20(23)24)10-11-22-12-13-25-18-7-4-16(21)5-8-18/h2-5,7-8,14-15,17,22H,6,9-13H2,1H3
• InChIKey: KNTBKZWXOIMYRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[1-(thiophen-2-yl)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[1-(thiophen-2-yl)ethyl]pyrrolidin-2-one
• Synonyms: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[1-(2-thienyl)ethyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.066859595
• LogD (pH = 7.4): 1.160399
• Log P: 3.2400713
• Molar Refractivity: 101.1045 cm^3
• Polarizability: 39.342762 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: 3.44
• LOG S: -3.98
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9