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

• ChemBase ID: 866152
• Molecular Formular: C17H19FN2O3
• Molecular Mass: 318.3427632
• Monoisotopic Mass: 318.1379707
• SMILES: N1(C(=O)CC(C(=O)N2CC(C2)Oc2ccc(F)cc2)C1)C1CC1
• Canonical SMILES: Fc1ccc(cc1)OC1CN(C1)C(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C17H19FN2O3/c18-12-1-5-14(6-2-12)23-15-9-19(10-15)17(22)11-7-16(21)20(8-11)13-3-4-13/h1-2,5-6,11,13,15H,3-4,7-10H2
• InChIKey: CRYLTTIXSXNXBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8036864
• LogD (pH = 7.4): 0.80368644
• Log P: 0.80368644
• Molar Refractivity: 80.5371 cm^3
• Polarizability: 31.23294 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.73
• LOG S: -2.15
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4