1.0 2010-04-08 22:11:45 UTC 2015-07-20 23:16:11 UTC FDB015273 N-Methylcalystegine C1 Alkaloid from the roots of Lycium chinense (Chinese boxthorn) N-Methylcalystegine C1 C8H15NO5 205.2084 205.095022595 8-methyl-8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol 8-methyl-8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol 197449-07-3 CN1C2C(O)CC1(O)C(O)C(O)C2O InChI=1S/C8H15NO5/c1-9-4-3(10)2-8(9,14)7(13)6(12)5(4)11/h3-7,10-14H,2H2,1H3 XTMAEPUCHRMBTC-UHFFFAOYSA-N 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 Aliphatic heteropolycyclic compounds Azacyclic compounds Cyclic alcohols and derivatives Hemiaminals Hydrocarbon derivatives N-alkylpyrrolidines Organopnictogen compounds Piperidines Polyols Secondary alcohols Alcohol Aliphatic heteropolycyclic compound Alkanolamine Azacycle Cyclic alcohol Hemiaminal Hydrocarbon derivative N-alkylpyrrolidine Organic nitrogen compound Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Piperidine Polyol Pyrrolidine Secondary alcohol Tropane alkaloid logp -2.40 ALOGPS logs 0.82 ALOGPS solubility 1.35e+03 g/l ALOGPS logp -2.5 ChemAxon pka_strongest_acidic 11.95 ChemAxon pka_strongest_basic 6.75 ChemAxon iupac 8-methyl-8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol ChemAxon average_mass 205.2084 ChemAxon mono_mass 205.095022595 ChemAxon smiles CN1C2C(O)CC1(O)C(O)C(O)C2O ChemAxon formula C8H15NO5 ChemAxon inchi InChI=1S/C8H15NO5/c1-9-4-3(10)2-8(9,14)7(13)6(12)5(4)11/h3-7,10-14H,2H2,1H3 ChemAxon inchikey XTMAEPUCHRMBTC-UHFFFAOYSA-N ChemAxon polar_surface_area 104.39 ChemAxon refractivity 45.16 ChemAxon polarizability 19.05 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 6 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14317 Specdb::CMs 44850 Specdb::CMs 148374 Specdb::NmrOneD 136110 Specdb::NmrOneD 136111 Specdb::NmrOneD 136112 Specdb::NmrOneD 136113 Specdb::NmrOneD 136114 Specdb::NmrOneD 136115 Specdb::NmrOneD 136116 Specdb::NmrOneD 136117 Specdb::NmrOneD 136118 Specdb::NmrOneD 136119 Specdb::NmrOneD 136120 Specdb::NmrOneD 136121 Specdb::NmrOneD 136122 Specdb::NmrOneD 136123 Specdb::NmrOneD 136124 Specdb::NmrOneD 136125 Specdb::NmrOneD 136126 Specdb::NmrOneD 136127 Specdb::NmrOneD 136128 Specdb::NmrOneD 136129 Specdb::MsMs 89736 Specdb::MsMs 89737 Specdb::MsMs 89738 Specdb::MsMs 152724 Specdb::MsMs 152725 Specdb::MsMs 152726 Specdb::MsMs 2322514 Specdb::MsMs 2322515 Specdb::MsMs 2322516 Specdb::MsMs 2616075 Specdb::MsMs 2616076 Specdb::MsMs 2616077 HMDB36394 #<Reference:0x000055ce335a6ae8>