3-{2-oxo-2-[3-(pyridin-2-yl)azetidin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase ID: 710857
• Molecular Formular: C13H14N4O3
• Molecular Mass: 274.27526
• Monoisotopic Mass: 274.10659033
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: O=C(N1CC(C1)c1ccccn1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C13H14N4O3/c18-11-5-15-13(20)17(11)8-12(19)16-6-9(7-16)10-3-1-2-4-14-10/h1-4,9H,5-8H2,(H,15,20)
• InChIKey: IZYBRAZUIZKRRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[3-(pyridin-2-yl)azetidin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-oxo-2-[3-(pyridin-2-yl)azetidin-1-yl]ethyl}imidazolidine-2,4-dione
• Synonyms: 3-{2-oxo-2-[3-(2-pyridinyl)-1-azetidinyl]ethyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.684992
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5350486
• LogD (pH = 7.4): -1.5025287
• Log P: -1.5020741
• Molar Refractivity: 68.3638 cm^3
• Polarizability: 26.425882 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.6
• LOG S: 0.16
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3