1-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}imidazolidin-2-one

• ChemBase ID: 558099
• Molecular Formular: C12H16N4O2S
• Molecular Mass: 280.34604
• Monoisotopic Mass: 280.09939677
• SMILES: N1(C(=O)CN2C(=O)NCC2)C(c2nccs2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)CN1CCNC1=O
• InChI: InChI=1S/C12H16N4O2S/c17-10(8-15-6-3-14-12(15)18)16-5-1-2-9(16)11-13-4-7-19-11/h4,7,9H,1-3,5-6,8H2,(H,14,18)
• InChIKey: HIABBTGDAYTYKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}imidazolidin-2-one
• Synonyms: 1-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.301323
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.67191666
• LogD (pH = 7.4): -0.67175424
• Log P: -0.6717517
• Molar Refractivity: 69.9982 cm^3
• Polarizability: 26.888344 Å^3
• Polar Surface Area: 65.54 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: 0.46
• LOG S: -1.64
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3