N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,6-dimethylquinoline-3-carboxamide

• ChemBase ID: 549238
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CC(C)(C)C)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C21H27N3O2/c1-13-6-7-18-15(8-13)9-17(14(2)22-18)20(26)23-16-10-19(25)24(11-16)12-21(3,4)5/h6-9,16H,10-12H2,1-5H3,(H,23,26)
• InChIKey: XBHFXMAHHJVEDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,6-dimethylquinoline-3-carboxamide
• IUPAC Traditional name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,6-dimethylquinoline-3-carboxamide
• Synonyms: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,6-dimethylquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.752212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7002907
• LogD (pH = 7.4): 2.715759
• Log P: 2.71596
• Molar Refractivity: 101.8302 cm^3
• Polarizability: 40.36255 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.05
• LOG S: -4.38
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4