(2S)-N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}pyrrolidine-2-carboxamide

• ChemBase ID: 619201
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: C(=O)(Nc1c(/C=C/c2nc3c(O)cccc3cc2)cccc1)[C@H]1NCCC1
• Canonical SMILES: O=C([C@@H]1CCCN1)Nc1ccccc1/C=C/c1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C22H21N3O2/c26-20-9-3-6-16-11-13-17(24-21(16)20)12-10-15-5-1-2-7-18(15)25-22(27)19-8-4-14-23-19/h1-3,5-7,9-13,19,23,26H,4,8,14H2,(H,25,27)/b12-10+/t19-/m0/s1
• InChIKey: RVOIWHOSDAHPBC-RDELFYGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}pyrrolidine-2-carboxamide
• Synonyms: (2S)-N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)vinyl]phenyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.084684
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5811503
• LogD (pH = 7.4): 1.7610929
• Log P: 3.0486727
• Molar Refractivity: 107.2515 cm^3
• Polarizability: 41.97789 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.49
• LOG S: -4.22
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4