4-[(2R)-5-oxopyrrolidine-2-carbonyl]-1-(2-phenylphenyl)piperazin-2-one

• ChemBase ID: 745855
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: N1(C(=O)CN(C(=O)[C@@H]2NC(=O)CC2)CC1)c1c(c2ccccc2)cccc1
• Canonical SMILES: O=C1CC[C@@H](N1)C(=O)N1CCN(C(=O)C1)c1ccccc1c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c25-19-11-10-17(22-19)21(27)23-12-13-24(20(26)14-23)18-9-5-4-8-16(18)15-6-2-1-3-7-15/h1-9,17H,10-14H2,(H,22,25)/t17-/m1/s1
• InChIKey: CZRXILBZZQAZDC-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R)-5-oxopyrrolidine-2-carbonyl]-1-(2-phenylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-[(2R)-5-oxopyrrolidine-2-carbonyl]-1-(2-phenylphenyl)piperazin-2-one
• Synonyms: 1-(2-biphenylyl)-4-{[(2R)-5-oxo-2-pyrrolidinyl]carbonyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.341991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0027909
• LogD (pH = 7.4): 1.0027475
• Log P: 1.0027915
• Molar Refractivity: 100.3484 cm^3
• Polarizability: 40.00077 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.28
• LOG S: -3.4
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3