1-tert-butyl-N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 450422
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1c(ncc1)CC)C(C)(C)C
• Canonical SMILES: CCc1nccn1CCNC(=O)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C16H26N4O2/c1-5-13-17-6-8-19(13)9-7-18-15(22)12-10-14(21)20(11-12)16(2,3)4/h6,8,12H,5,7,9-11H2,1-4H3,(H,18,22)
• InChIKey: GZLPYCVBYPKUCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-tert-butyl-N-[2-(2-ethylimidazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-tert-butyl-N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.679572
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7690408
• LogD (pH = 7.4): 0.02901511
• Log P: 0.22393933
• Molar Refractivity: 84.7731 cm^3
• Polarizability: 32.709957 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.1
• LOG S: -2.66
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6