N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}but-2-ynamide

• ChemBase ID: 404315
• Molecular Formular: C16H17FN2O2
• Molecular Mass: 288.3167832
• Monoisotopic Mass: 288.12740601
• SMILES: N1(C(=O)CC(C1)NC(=O)C#CC)CCc1ccc(F)cc1
• Canonical SMILES: CC#CC(=O)NC1CN(C(=O)C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C16H17FN2O2/c1-2-3-15(20)18-14-10-16(21)19(11-14)9-8-12-4-6-13(17)7-5-12/h4-7,14H,8-11H2,1H3,(H,18,20)
• InChIKey: YLHOCMJAKBMLJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}but-2-ynamide
• IUPAC Traditional name: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}but-2-ynamide
• Synonyms: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-2-butynamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.880861
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8346171
• LogD (pH = 7.4): 1.8346171
• Log P: 1.8346173
• Molar Refractivity: 77.6885 cm^3
• Polarizability: 29.028288 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.92
• LOG S: -3.65
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5