1-benzyl-3-(2-methylphenyl)-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase ID: 355984
• Molecular Formular: C27H27N3O3S
• Molecular Mass: 473.58658
• Monoisotopic Mass: 473.17731274
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(c2nccs2)CCC1)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: O=C1CC(C(=O)N1Cc1ccccc1)(CC(=O)N1CCCC1c1nccs1)c1ccccc1C
• InChI: InChI=1S/C27H27N3O3S/c1-19-8-5-6-11-21(19)27(16-23(31)29-14-7-12-22(29)25-28-13-15-34-25)17-24(32)30(26(27)33)18-20-9-3-2-4-10-20/h2-6,8-11,13,15,22H,7,12,14,16-18H2,1H3
• InChIKey: YZQYWTHTIQGLAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.558111
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.539661
• LogD (pH = 7.4): 3.539824
• Log P: 3.5398262
• Molar Refractivity: 130.3187 cm^3
• Polarizability: 50.347282 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: 3.08
• LOG S: -5.36
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 6