N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(propan-2-ylsulfanyl)acetamide

• ChemBase ID: 863202
• Molecular Formular: C17H23FN2O2S
• Molecular Mass: 338.4401232
• Monoisotopic Mass: 338.14642721
• SMILES: N1(C(=O)CC(C1)NC(=O)CSC(C)C)CCc1ccc(F)cc1
• Canonical SMILES: CC(SCC(=O)NC1CN(C(=O)C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C17H23FN2O2S/c1-12(2)23-11-16(21)19-15-9-17(22)20(10-15)8-7-13-3-5-14(18)6-4-13/h3-6,12,15H,7-11H2,1-2H3,(H,19,21)
• InChIKey: PNUIDMSIVZZAKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(propan-2-ylsulfanyl)acetamide
• IUPAC Traditional name: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(isopropylsulfanyl)acetamide
• Synonyms: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(isopropylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.032438
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7722733
• LogD (pH = 7.4): 1.7722733
• Log P: 1.7722734
• Molar Refractivity: 90.7934 cm^3
• Polarizability: 35.0186 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.94
• LOG S: -3.33
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7