(3aR,5S,6S,7aS)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 846035
• Molecular Formular: C15H25N3O3
• Molecular Mass: 295.3773
• Monoisotopic Mass: 295.18959168
• SMILES: n1c(onc1CN1C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O)C(C)(C)C
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)Cc1noc(n1)C(C)(C)C
• InChI: InChI=1S/C15H25N3O3/c1-15(2,3)14-16-13(17-21-14)8-18-6-9-4-11(19)12(20)5-10(9)7-18/h9-12,19-20H,4-8H2,1-3H3/t9-,10+,11-,12-/m0/s1
• InChIKey: NHIQZAHJFLDYHF-USZNOCQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897222
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.25853387
• LogD (pH = 7.4): 1.2410489
• Log P: 1.2916408
• Molar Refractivity: 79.7856 cm^3
• Polarizability: 30.647299 Å^3
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.14
• LOG S: -0.47
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 3