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

• ChemBase ID: 5021
• Molecular Formular: C15H28N2O4S
• Molecular Mass: 332.45882
• Monoisotopic Mass: 332.17697839
• SMILES: O[C@@H]1[C@H]2CS/C(=N\CCCCCCCC)/N2[C@H]([C@@H]([C@H]1O)O)O
• Canonical SMILES: CCCCCCCC/N=C/1\SC[C@H]2N1[C@@H](O)[C@H](O)[C@H]([C@@H]2O)O
• InChI: InChI=1S/C15H28N2O4S/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: HXWFEIXEWVGTGU-KRIYVDMXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 99443841; 160968453
• PubChem CID: 46937067

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.180989
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.4605726
• LogD (pH = 7.4): 1.4804322
• Log P: 1.4806987
• Molar Refractivity: 86.6608 cm^3
• Polarizability: 34.38265 Å^3
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.32
• LOG S: -2.45
• Solubility (Water): 1.18e+00 g/l

DETAILS

DrugBank - DB07370

Drug information: experimental