1.0 2010-04-08 22:14:31 UTC 2015-07-21 06:37:46 UTC FDB019688 1-(2,3-Dihydro-6-methyl-1H-pyrrolizin-5-yl)-1,4-pentanedione Proline-derived Maillard product 2,3-Dihydro-6-methyl-5-(4-oxopentanoyl)-1H-pyrrolizine C13H17NO2 219.2796 219.125928793 1-(6-methyl-2,3-dihydro-1H-pyrrolizin-5-yl)pentane-1,4-dione 1-(2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl)pentane-1,4-dione 97073-01-3 CC(=O)CCC(=O)C1=C(C)C=C2CCCN12 InChI=1S/C13H17NO2/c1-9-8-11-4-3-7-14(11)13(9)12(16)6-5-10(2)15/h8H,3-7H2,1-2H3 NLJUZIDVCBWHAK-UHFFFAOYSA-N belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring. Pyrrolizines Organic compounds Organoheterocyclic compounds Pyrrolizines Aromatic heteropolycyclic compounds Aryl alkyl ketones Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Substituted pyrroles Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Azacycle Carbonyl group Heteroaromatic compound Hydrocarbon derivative Ketone Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrole Pyrrolizine Substituted pyrrole logp 1.91 ALOGPS logs -2.53 ALOGPS solubility 6.47e-01 g/l ALOGPS logp 1.67 ChemAxon pka_strongest_acidic 15.06 ChemAxon pka_strongest_basic -7.2 ChemAxon iupac 1-(6-methyl-2,3-dihydro-1H-pyrrolizin-5-yl)pentane-1,4-dione ChemAxon average_mass 219.2796 ChemAxon mono_mass 219.125928793 ChemAxon smiles CC(=O)CCC(=O)C1=C(C)C=C2CCCN12 ChemAxon formula C13H17NO2 ChemAxon inchi InChI=1S/C13H17NO2/c1-9-8-11-4-3-7-14(11)13(9)12(16)6-5-10(2)15/h8H,3-7H2,1-2H3 ChemAxon inchikey NLJUZIDVCBWHAK-UHFFFAOYSA-N ChemAxon polar_surface_area 39.07 ChemAxon refractivity 63.42 ChemAxon polarizability 24.9 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24515 Specdb::CMs 133548 Specdb::CMs 141282 Specdb::MsMs 320227 Specdb::MsMs 320228 Specdb::MsMs 320229 Specdb::MsMs 367564 Specdb::MsMs 367565 Specdb::MsMs 367566 Specdb::MsMs 2461246 Specdb::MsMs 2461247 Specdb::MsMs 2461248 Specdb::MsMs 2477411 Specdb::MsMs 2477412 Specdb::MsMs 2477413 HMDB40006 #<Reference:0x00007f093c0f1490>