2,6-dihydroxy-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 432131
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: c1(C(=O)NCC2CN(CC(C)C)CC2)c(O)cccc1O
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1c(O)cccc1O)C
• InChI: InChI=1S/C16H24N2O3/c1-11(2)9-18-7-6-12(10-18)8-17-16(21)15-13(19)4-3-5-14(15)20/h3-5,11-12,19-20H,6-10H2,1-2H3,(H,17,21)
• InChIKey: GBIRQQUAWLGXBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxy-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 2,6-dihydroxy-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 2,6-dihydroxy-N-[(1-isobutylpyrrolidin-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.982722
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.22452569
• LogD (pH = 7.4): 1.165917
• Log P: 1.6036805
• Molar Refractivity: 83.3084 cm^3
• Polarizability: 31.74873 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.4
• LOG S: -3.66
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5