1-(2,2-dimethylpropyl)-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-2-one

• ChemBase ID: 448164
• Molecular Formular: C15H20F3N3O
• Molecular Mass: 315.3340096
• Monoisotopic Mass: 315.15584694
• SMILES: N1(C(=O)CC(C1)Nc1ncc(C(F)(F)F)cc1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)Nc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C15H20F3N3O/c1-14(2,3)9-21-8-11(6-13(21)22)20-12-5-4-10(7-19-12)15(16,17)18/h4-5,7,11H,6,8-9H2,1-3H3,(H,19,20)
• InChIKey: VUUGFQQNMGUOOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethylpropyl)-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-2-one
• IUPAC Traditional name: 1-(2,2-dimethylpropyl)-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-2-one
• Synonyms: 1-(2,2-dimethylpropyl)-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.578665
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.319104
• LogD (pH = 7.4): 2.562322
• Log P: 2.5666091
• Molar Refractivity: 78.6252 cm^3
• Polarizability: 28.749872 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.12
• LOG S: -4.16
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5