1.0 2010-04-08 22:14:48 UTC 2015-07-21 06:42:34 UTC FDB020115 (±)-Pandamarine Major alkaloid from leaves of Pandanus amaryllifolius C18H25N3O2 315.41 315.194677059 6-{4-[(2Z)-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]butyl}-3-methyl-1,6-diazaspiro[4.5]deca-1,3-dien-2-ol 6-{4-[(2Z)-5-hydroxy-4-methylpyrrol-2-ylidene]butyl}-3-methyl-1,6-diazaspiro[4.5]deca-1,3-dien-2-ol 145940-69-8 CC1=C\C(NC1=O)=C\CCCN1CCCCC11NC(=O)C(C)=C1 InChI=1S/C18H25N3O2/c1-13-11-15(19-16(13)22)7-3-5-9-21-10-6-4-8-18(21)12-14(2)17(23)20-18/h7,11-12H,3-6,8-10H2,1-2H3,(H,19,22)(H,20,23)/b15-7- YMXRBZVJOJYAFJ-CHHVJCJISA-N belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom. Azaspirodecane derivatives Organic compounds Organoheterocyclic compounds Azaspirodecane derivatives Aliphatic heteropolycyclic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Lactams Organic oxides Organonitrogen compounds Organopnictogen compounds Piperidines Pyrrolines Secondary carboxylic acid amides Aliphatic heteropolycyclic compound Azacycle Azaspirodecane Carbonyl group Carboxamide group Carboxylic acid derivative Hydrocarbon derivative Lactam Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Piperidine Pyrroline Secondary carboxylic acid amide logp 2.38 ALOGPS logs -3.44 ALOGPS solubility 1.15e-01 g/l ALOGPS melting_point Mp 210-211° logp 1.89 ChemAxon pka_strongest_acidic 4.01 ChemAxon pka_strongest_basic 6.79 ChemAxon iupac 6-{4-[(2Z)-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]butyl}-3-methyl-1,6-diazaspiro[4.5]deca-1,3-dien-2-ol ChemAxon average_mass 315.41 ChemAxon mono_mass 315.194677059 ChemAxon smiles CC1=C\C(NC1=O)=C\CCCN1CCCCC11NC(=O)C(C)=C1 ChemAxon formula C18H25N3O2 ChemAxon inchi InChI=1S/C18H25N3O2/c1-13-11-15(19-16(13)22)7-3-5-9-21-10-6-4-8-18(21)12-14(2)17(23)20-18/h7,11-12H,3-6,8-10H2,1-2H3,(H,19,22)(H,20,23)/b15-7- ChemAxon inchikey YMXRBZVJOJYAFJ-CHHVJCJISA-N ChemAxon polar_surface_area 68.42 ChemAxon refractivity 94.57 ChemAxon polarizability 36.14 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon HMDB40383 #<Reference:0x00007f093c05a860>