5-oxo-1-(4-phenylbutyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 730321
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: C1(C(=O)O)CN(C(=O)C1)CCCCc1ccccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCCCc1ccccc1
• InChI: InChI=1S/C15H19NO3/c17-14-10-13(15(18)19)11-16(14)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,18,19)
• InChIKey: REZMQQALTMSHBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(4-phenylbutyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-(4-phenylbutyl)pyrrolidine-3-carboxylic acid
• Synonyms: 5-oxo-1-(4-phenylbutyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3174486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7167602
• LogD (pH = 7.4): -1.025231
• Log P: 1.9249904
• Molar Refractivity: 71.8101 cm^3
• Polarizability: 27.824793 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.72
• LOG S: -3.43
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 6