5-oxo-1-(quinolin-3-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 431595
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 270.10044232
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1cc2c(nc1)cccc2
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C15H14N2O3/c18-14-6-12(15(19)20)9-17(14)8-10-5-11-3-1-2-4-13(11)16-7-10/h1-5,7,12H,6,8-9H2,(H,19,20)
• InChIKey: LNEMGTFXIVIUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(quinolin-3-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-(quinolin-3-ylmethyl)pyrrolidine-3-carboxylic acid
• Synonyms: 5-oxo-1-(quinolin-3-ylmethyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8137236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.55258703
• LogD (pH = 7.4): -2.2105267
• Log P: 0.27572015
• Molar Refractivity: 71.7744 cm^3
• Polarizability: 28.975029 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -2.26
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3