1-{2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

• ChemBase ID: 576611
• Molecular Formular: C17H20FN3O3
• Molecular Mass: 333.3574032
• Monoisotopic Mass: 333.14886974
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C17H20FN3O3/c1-17(2)15(23)19-16(24)21(17)10-14(22)20-9-3-4-13(20)11-5-7-12(18)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3,(H,19,23,24)
• InChIKey: GYTLHZPTQDUHFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• IUPAC Traditional name: 1-{2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• Synonyms: 1-{2-[2-(4-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-5,5-dimethyl-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.144607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2261084
• LogD (pH = 7.4): 1.2253458
• Log P: 1.2261181
• Molar Refractivity: 84.8904 cm^3
• Polarizability: 32.506588 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.64
• LOG S: -3.03
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3