N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]thiophene-3-carboxamide

• ChemBase ID: 860153
• Molecular Formular: C14H20N2O2S
• Molecular Mass: 280.3858
• Monoisotopic Mass: 280.12454889
• SMILES: N1(C(=O)CC(NC(=O)c2cscc2)C1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NC(=O)c1cscc1
• InChI: InChI=1S/C14H20N2O2S/c1-14(2,3)9-16-7-11(6-12(16)17)15-13(18)10-4-5-19-8-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,15,18)
• InChIKey: ILQAHDGEAQNUOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]thiophene-3-carboxamide
• IUPAC Traditional name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]thiophene-3-carboxamide
• Synonyms: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.04699
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6939557
• LogD (pH = 7.4): 1.6939558
• Log P: 1.6939559
• Molar Refractivity: 75.382 cm^3
• Polarizability: 28.909945 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.98
• LOG S: -2.57
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4