3-{2-oxo-2-[(2S)-2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase ID: 548073
• Molecular Formular: C16H16N6O4
• Molecular Mass: 356.33604
• Monoisotopic Mass: 356.12330302
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1[C@H](c2nc(no2)c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)c1ccccn1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H16N6O4/c23-12-8-18-16(25)22(12)9-13(24)21-7-3-5-11(21)15-19-14(20-26-15)10-4-1-2-6-17-10/h1-2,4,6,11H,3,5,7-9H2,(H,18,25)/t11-/m0/s1
• InChIKey: KVEQVSNLFLEFBN-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[(2S)-2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-oxo-2-[(2S)-2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethyl}imidazolidine-2,4-dione
• Synonyms: 3-(2-oxo-2-{(2S)-2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}ethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6755
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.07844377
• LogD (pH = 7.4): -0.0784663
• Log P: -0.078443475
• Molar Refractivity: 98.3672 cm^3
• Polarizability: 33.72411 Å^3
• Polar Surface Area: 121.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.89
• LOG S: -2.35
• Polar Surface Area: 121.53 Å^2
• Rotatable Bonds: 4