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

• ChemBase ID: 322907
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: N1(C(=O)CC(C(=O)N(CCCc2n(ccn2)C)C)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N(CCCc1nccn1C)C
• InChI: InChI=1S/C17H28N4O2/c1-17(2,3)21-12-13(11-15(21)22)16(23)20(5)9-6-7-14-18-8-10-19(14)4/h8,10,13H,6-7,9,11-12H2,1-5H3
• InChIKey: SOBQNLZGXHGCKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.58795446
• LogD (pH = 7.4): 0.10705623
• Log P: 0.14560746
• Molar Refractivity: 89.9072 cm^3
• Polarizability: 34.543762 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.12
• LOG S: -2.74
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6