N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-propylpentanamide

• ChemBase ID: 407559
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1(C(=O)CC(NC(=O)C(CCC)CCC)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: CCCC(C(=O)NC1CC(=O)N(C1)C1Cc2c(C1)cccc2)CCC
• InChI: InChI=1S/C21H30N2O2/c1-3-7-15(8-4-2)21(25)22-18-13-20(24)23(14-18)19-11-16-9-5-6-10-17(16)12-19/h5-6,9-10,15,18-19H,3-4,7-8,11-14H2,1-2H3,(H,22,25)
• InChIKey: XWMLYOHDZHKMBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-propylpentanamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-propylpentanamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-propylpentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.792805
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5716217
• LogD (pH = 7.4): 3.5716221
• Log P: 3.5716221
• Molar Refractivity: 99.4162 cm^3
• Polarizability: 38.907593 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.49
• LOG S: -4.68
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7