5-oxo-1-[2-(phenylamino)ethyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 731146
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: C1(C(=O)O)CN(C(=O)C1)CCNc1ccccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCNc1ccccc1
• InChI: InChI=1S/C13H16N2O3/c16-12-8-10(13(17)18)9-15(12)7-6-14-11-4-2-1-3-5-11/h1-5,10,14H,6-9H2,(H,17,18)
• InChIKey: SJQNUSPCMPKFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-[2-(phenylamino)ethyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-[2-(phenylamino)ethyl]pyrrolidine-3-carboxylic acid
• Synonyms: 1-(2-anilinoethyl)-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.088752
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.98877704
• LogD (pH = 7.4): -2.674295
• Log P: -0.562191
• Molar Refractivity: 67.5233 cm^3
• Polarizability: 25.382826 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.63
• LOG S: -2.41
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5