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

• ChemBase ID: 744379
• Molecular Formular: C16H22N4O5
• Molecular Mass: 350.36968
• Monoisotopic Mass: 350.15901982
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1[C@H](c2nc(no2)C(C)C)CCC1
• Canonical SMILES: CC(c1noc(n1)[C@@H]1CCCN1C(=O)CN1C(=O)OC(C1=O)(C)C)C
• InChI: InChI=1S/C16H22N4O5/c1-9(2)12-17-13(25-18-12)10-6-5-7-19(10)11(21)8-20-14(22)16(3,4)24-15(20)23/h9-10H,5-8H2,1-4H3/t10-/m0/s1
• InChIKey: JESVEDAIUQRSAO-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-3-{2-oxo-2-[(2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethyl}-1,3-oxazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• Synonyms: 3-{2-[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.973748
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.54615
• LogD (pH = 7.4): 1.54615
• Log P: 1.54615
• Molar Refractivity: 86.5682 cm^3
• Polarizability: 33.062115 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.74
• LOG S: -2.39
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 4