1-[2-(dimethylamino)ethyl]-4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]pyrrolidin-2-one

• ChemBase ID: 341458
• Molecular Formular: C18H24FN3O3
• Molecular Mass: 349.3998632
• Monoisotopic Mass: 349.18016986
• SMILES: N1(C(=O)C2CN(C(=O)C2)CCN(C)C)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CC(C1)Oc1ccccc1F)C
• InChI: InChI=1S/C18H24FN3O3/c1-20(2)7-8-21-10-13(9-17(21)23)18(24)22-11-14(12-22)25-16-6-4-3-5-15(16)19/h3-6,13-14H,7-12H2,1-2H3
• InChIKey: FYQTXOKDDMVKGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
• Synonyms: 1-[2-(dimethylamino)ethyl]-4-{[3-(2-fluorophenoxy)-1-azetidinyl]carbonyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.497909
• LogD (pH = 7.4): -0.74259514
• Log P: 0.35676646
• Molar Refractivity: 91.345 cm^3
• Polarizability: 35.305275 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.39
• LOG S: -2.08
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6