(3Z,5S,6R,7S,8R,8aR)-3-(octylimino)-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol

• ChemBase ID: 5718
• Molecular Formular: C15H28N2O5
• Molecular Mass: 316.39322
• Monoisotopic Mass: 316.19982201
• SMILES: O[C@@H]1[C@H]2CO/C(=N\CCCCCCCC)/N2[C@H]([C@@H]([C@H]1O)O)O
• Canonical SMILES: CCCCCCCC/N=C/1\OC[C@H]2N1[C@@H](O)[C@H](O)[C@H]([C@@H]2O)O
• InChI: InChI=1S/C15H28N2O5/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3/b16-15-/t10-,11-,12+,13-,14+/m1/s1
• InChIKey: QJILQIWQVOAQBB-KRIYVDMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z,5S,6R,7S,8R,8aR)-3-(octylimino)-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol
• IUPAC Traditional name: (3Z,5S,6R,7S,8R,8aR)-3-(octylimino)-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol
• Synonyms: (3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol

Database IDs

• PubChem SID: 99444561; 160969145
• PubChem CID: 46937123

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.9522354
• LogD (pH = 7.4): 0.95267475
• Log P: 0.9526879
• Molar Refractivity: 80.4308 cm^3
• Polarizability: 32.023342 Å^3
• Polar Surface Area: 105.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.16271

ALOGPS 2.1

• Log P: 1.1
• LOG S: -1.93
• Solubility (Water): 3.71e+00 g/l

DETAILS

DrugBank - DB08090

Drug information: experimental