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

• ChemBase ID: 610329
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: N1(C(=O)CC(C1)NCc1nc[nH]c1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NCc1c[nH]cn1
• InChI: InChI=1S/C13H22N4O/c1-13(2,3)8-17-7-10(4-12(17)18)15-6-11-5-14-9-16-11/h5,9-10,15H,4,6-8H2,1-3H3,(H,14,16)
• InChIKey: IEDJTGTWJIULSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.911479
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4194486
• LogD (pH = 7.4): 0.041807022
• Log P: 0.36054823
• Molar Refractivity: 69.9817 cm^3
• Polarizability: 27.562737 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: -0.45
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5