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

• ChemBase ID: 338753
• Molecular Formular: C17H25FN2O2S
• Molecular Mass: 340.4560032
• Monoisotopic Mass: 340.16207727
• SMILES: N1(C(=O)CCC1CCNCCOc1ccc(F)cc1)CCSC
• Canonical SMILES: CSCCN1C(CCNCCOc2ccc(cc2)F)CCC1=O
• InChI: InChI=1S/C17H25FN2O2S/c1-23-13-11-20-15(4-7-17(20)21)8-9-19-10-12-22-16-5-2-14(18)3-6-16/h2-3,5-6,15,19H,4,7-13H2,1H3
• InChIKey: DQQQYIHPSNZQKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1947033
• LogD (pH = 7.4): -0.101177596
• Log P: 1.9785109
• Molar Refractivity: 92.3091 cm^3
• Polarizability: 35.995045 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: 3.01
• LOG S: -2.55
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9