4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 526332
• Molecular Formular: C20H20FN3O3
• Molecular Mass: 369.3895032
• Monoisotopic Mass: 369.14886974
• SMILES: N1(C(=O)C2CN(C(=O)C2)Cc2ncccc2)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C20H20FN3O3/c21-17-6-1-2-7-18(17)27-16-12-24(13-16)20(26)14-9-19(25)23(10-14)11-15-5-3-4-8-22-15/h1-8,14,16H,9-13H2
• InChIKey: QULAIQCNQSEZOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9087082
• LogD (pH = 7.4): 0.92616695
• Log P: 0.9263945
• Molar Refractivity: 95.2594 cm^3
• Polarizability: 36.944775 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.45
• LOG S: -0.98
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5