N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-(1-methyl-1H-pyrrol-3-yl)acetamide

• ChemBase ID: 337088
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1cn(cc1)C)CC(C)(C)C
• Canonical SMILES: O=C(Cc1ccn(c1)C)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C16H25N3O2/c1-16(2,3)11-19-10-13(8-15(19)21)17-14(20)7-12-5-6-18(4)9-12/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,17,20)
• InChIKey: YSVIWMRNICKDEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-(1-methyl-1H-pyrrol-3-yl)acetamide
• IUPAC Traditional name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-(1-methylpyrrol-3-yl)acetamide
• Synonyms: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-2-(1-methyl-1H-pyrrol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.781687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1972394
• LogD (pH = 7.4): 1.1972394
• Log P: 1.1972394
• Molar Refractivity: 81.9831 cm^3
• Polarizability: 31.743814 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -2.51
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 5