1-cyclopropyl-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione

• ChemBase ID: 541188
• Molecular Formular: C28H27N3O3S
• Molecular Mass: 485.59728
• Monoisotopic Mass: 485.17731274
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(c2nccs2)CCC1)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: O=C1CC(C(=O)N1C1CC1)(CC(=O)N1CCCC1c1nccs1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H27N3O3S/c32-24(30-15-4-7-23(30)26-29-14-16-35-26)17-28(18-25(33)31(27(28)34)22-12-13-22)21-10-8-20(9-11-21)19-5-2-1-3-6-19/h1-3,5-6,8-11,14,16,22-23H,4,7,12-13,15,17-18H2
• InChIKey: WYDYVTLUHDSDMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-cyclopropyl-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• Synonyms: 3-(4-biphenylyl)-1-cyclopropyl-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]ethyl}-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.578093
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4145565
• LogD (pH = 7.4): 3.4147193
• Log P: 3.4147215
• Molar Refractivity: 133.0123 cm^3
• Polarizability: 52.87678 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.87
• LOG S: -5.72
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 6