1-(2,2-dimethylpropyl)-4-[(1H-imidazol-2-ylmethyl)amino]pyrrolidin-2-one

• ChemBase ID: 422156
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: N1(C(=O)CC(C1)NCc1ncc[nH]1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NCc1ncc[nH]1
• InChI: InChI=1S/C13H22N4O/c1-13(2,3)9-17-8-10(6-12(17)18)16-7-11-14-4-5-15-11/h4-5,10,16H,6-9H2,1-3H3,(H,14,15)
• InChIKey: WVKRXBODQUVYNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethylpropyl)-4-[(1H-imidazol-2-ylmethyl)amino]pyrrolidin-2-one
• IUPAC Traditional name: 1-(2,2-dimethylpropyl)-4-[(1H-imidazol-2-ylmethyl)amino]pyrrolidin-2-one
• Synonyms: 1-(2,2-dimethylpropyl)-4-[(1H-imidazol-2-ylmethyl)amino]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.62338
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.005196
• LogD (pH = 7.4): 0.2122248
• Log P: 0.3522428
• Molar Refractivity: 69.8309 cm^3
• Polarizability: 27.563517 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.57
• LOG S: -0.7
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5