1-[6-(benzylamino)pyridin-3-yl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 447772
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cnc(NCc2ccccc2)cc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc(nc1)NCc1ccccc1
• InChI: InChI=1S/C17H17N3O3/c21-16-8-13(17(22)23)11-20(16)14-6-7-15(19-10-14)18-9-12-4-2-1-3-5-12/h1-7,10,13H,8-9,11H2,(H,18,19)(H,22,23)
• InChIKey: HOMVPQCXUWZDOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(benzylamino)pyridin-3-yl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[6-(benzylamino)pyridin-3-yl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[6-(benzylamino)pyridin-3-yl]-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6183505
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.52248263
• LogD (pH = 7.4): -1.8648733
• Log P: -0.3691742
• Molar Refractivity: 85.9811 cm^3
• Polarizability: 32.207928 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.59
• LOG S: -3.69
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5