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

• ChemBase ID: 487323
• Molecular Formular: C14H23N3O3
• Molecular Mass: 281.35072
• Monoisotopic Mass: 281.17394161
• SMILES: n1c(oc(n1)CN1C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O)C(C)C
• Canonical SMILES: CC(c1nnc(o1)CN1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O)C
• InChI: InChI=1S/C14H23N3O3/c1-8(2)14-16-15-13(20-14)7-17-5-9-3-11(18)12(19)4-10(9)6-17/h8-12,18-19H,3-7H2,1-2H3/t9-,10+,11-,12-/m0/s1
• InChIKey: XNLGWGXGFHBJBU-USZNOCQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[(5-isopropyl-1,3,4-oxadiazol-2-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): -2.3642185
• LogD (pH = 7.4): -0.8190265
• Log P: -0.564632
• Molar Refractivity: 75.4104 cm^3
• Polarizability: 28.815771 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: -0.21
• LOG S: -0.07
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 3