ethyl 2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-1,3-oxazole-4-carboxylate

• ChemBase ID: 348193
• Molecular Formular: C14H20N2O5
• Molecular Mass: 296.319
• Monoisotopic Mass: 296.13722175
• SMILES: c1(nc(co1)C(=O)OCC)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: CCOC(=O)c1coc(n1)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C14H20N2O5/c1-2-20-13(19)10-7-21-14(15-10)16-5-8-3-11(17)12(18)4-9(8)6-16/h7-9,11-12,17-18H,2-6H2,1H3/t8-,9+,11+,12-
• InChIKey: GZWNZFFZJMZNDU-CDJYRKNRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-1,3-oxazole-4-carboxylate
• Synonyms: ethyl 2-[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-1,3-oxazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5530987
• LogD (pH = 7.4): 0.55309856
• Log P: 0.35309872
• Molar Refractivity: 73.9862 cm^3
• Polarizability: 28.38013 Å^3
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.68
• LOG S: -0.78
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 4