1-tert-butyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 564864
• Molecular Formular: C17H23FN2O4S
• Molecular Mass: 370.4389232
• Monoisotopic Mass: 370.13625645
• SMILES: N1(C(=O)CC(C1)C(=O)NCCS(=O)(=O)c1ccc(cc1)F)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H23FN2O4S/c1-17(2,3)20-11-12(10-15(20)21)16(22)19-8-9-25(23,24)14-6-4-13(18)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,19,22)
• InChIKey: XFHUGBJWYNDCGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-tert-butyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-tert-butyl-N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-5-oxopyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.409808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43033233
• LogD (pH = 7.4): 0.43033236
• Log P: 0.43033242
• Molar Refractivity: 91.5774 cm^3
• Polarizability: 36.17856 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.54
• LOG S: -2.36
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 6