(1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol

• ChemBase ID: 4218
• Molecular Formular: C7H13NO4
• Molecular Mass: 175.18242
• Monoisotopic Mass: 175.0844579
• SMILES: O[C@@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@H]1N2
• Canonical SMILES: O[C@H]1[C@H]2CC[C@](N2)([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1
• InChIKey: FXFBVZOJVHCEDO-IBISWUOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
• IUPAC Traditional name: (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
• Synonyms: (1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETROL

Database IDs

• PubChem SID: 160967650; 46505662
• PubChem CID: 124434

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.129614
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -4.9980283
• LogD (pH = 7.4): -3.3474844
• Log P: -2.148462
• Molar Refractivity: 39.071 cm^3
• Polarizability: 16.30556 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.81
• LOG S: 0.62
• Solubility (Water): 7.33e+02 g/l

DETAILS

DrugBank - DB04658

Drug information: experimental