4-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-2-oxopentanamide

• ChemBase ID: 580566
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: N1(C(=O)CC(NC(=O)C(=O)CC(C)C)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CC(CC(=O)C(=O)NC1CC(=O)N(C1)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C21H24N2O3/c1-14(2)10-19(24)21(26)22-17-11-20(25)23(13-17)12-16-8-5-7-15-6-3-4-9-18(15)16/h3-9,14,17H,10-13H2,1-2H3,(H,22,26)
• InChIKey: SSZWNLGZMGQBAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-2-oxopentanamide
• IUPAC Traditional name: 4-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-2-oxopentanamide
• Synonyms: 4-methyl-N-[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]-2-oxopentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.704575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8723285
• LogD (pH = 7.4): 2.8723266
• Log P: 2.8723285
• Molar Refractivity: 99.6487 cm^3
• Polarizability: 39.84752 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.19
• LOG S: -3.98
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5