1-tert-butyl-N-[3-(2-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 324626
• Molecular Formular: C18H25FN2O2
• Molecular Mass: 320.4017032
• Monoisotopic Mass: 320.19000627
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1c(F)cccc1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCCc1ccccc1F
• InChI: InChI=1S/C18H25FN2O2/c1-18(2,3)21-12-14(11-16(21)22)17(23)20-10-6-8-13-7-4-5-9-15(13)19/h4-5,7,9,14H,6,8,10-12H2,1-3H3,(H,20,23)
• InChIKey: ZDDVNLTWOGNPOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-N-[3-(2-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-tert-butyl-N-[3-(2-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-tert-butyl-N-[3-(2-fluorophenyl)propyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.159438
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0938168
• LogD (pH = 7.4): 2.0938168
• Log P: 2.0938168
• Molar Refractivity: 87.95 cm^3
• Polarizability: 33.784275 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.08
• LOG S: -3.31
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6