Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane.

Tropane alkaloids

Organic compounds

Alkaloids and derivatives

Tropane alkaloids

Calculated Property

kind Value Source
logP -1.8 ALOGPS
logS 0.62 ALOGPS
Water Solubility 7.33e+02 g/l ALOGPS
logP -2.1 ChemAxon
IUPAC Name (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol ChemAxon
Traditional IUPAC Name (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol ChemAxon
Molecular Weight 175.1824 ChemAxon
Monoisotopic Weight 175.084457909 ChemAxon
SMILES O[C@H]1[C@H]2CC[C@](O)(N2)[C@@H](O)[C@@H]1O ChemAxon
Molecular Formula C7H13NO4 ChemAxon
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 ChemAxon
Polar Surface Area (PSA) 92.95 ChemAxon
Refractivity 39.07 ChemAxon
Polarizability 16.66 ChemAxon
Rotatable Bond Count 0 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 5 ChemAxon
pKa (strongest acidic) 12.13 ChemAxon
pKa (strongest basic) 8.57 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Beta-glucosidase A : in Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)