1.0 2010-04-08 22:15:24 UTC 2018-05-29 01:49:09 UTC FDB020991 (S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione Isolated from cultured cells of Aspidosperma quebracho-blanco (quebracho) C9H12N2O2 180.2038 180.089877638 (3E)-3-ethylidene-octahydropyrrolo[1,2-a]piperazine-1,4-dione (3E)-3-ethylidene-tetrahydro-2H-pyrrolo[1,2-a]piperazine-1,4-dione 160706-82-1 C\C=C1\NC(=O)C2CCCN2C1=O InChI=1S/C9H12N2O2/c1-2-6-9(13)11-5-3-4-7(11)8(12)10-6/h2,7H,3-5H2,1H3,(H,10,12)/b6-2+ ZNFUNIIHSUSXNE-QHHAFSJGSA-N belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha amino acids and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic heteropolycyclic compounds 2,5-dioxopiperazines Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Lactams N-alkylpiperazines Organic oxides Organonitrogen compounds Organopnictogen compounds Pyrrolidines Secondary carboxylic acid amides Tertiary carboxylic acid amides 1,4-diazinane 2,5-dioxopiperazine Aliphatic heteropolycyclic compound Alpha-amino acid or derivatives Azacycle Carbonyl group Carboxamide group Dioxopiperazine Hydrocarbon derivative Lactam N-alkylpiperazine Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Piperazine Pyrrolidine Secondary carboxylic acid amide Tertiary carboxylic acid amide logp 0.52 ALOGPS logs -0.61 ALOGPS solubility 4.41e+01 g/l ALOGPS logp -0.46 ChemAxon pka_strongest_acidic 11.87 ChemAxon pka_strongest_basic 0.74 ChemAxon iupac (3E)-3-ethylidene-octahydropyrrolo[1,2-a]piperazine-1,4-dione ChemAxon average_mass 180.2038 ChemAxon mono_mass 180.089877638 ChemAxon smiles C\C=C1\NC(=O)C2CCCN2C1=O ChemAxon formula C9H12N2O2 ChemAxon inchi InChI=1S/C9H12N2O2/c1-2-6-9(13)11-5-3-4-7(11)8(12)10-6/h2,7H,3-5H2,1H3,(H,10,12)/b6-2+ ChemAxon inchikey ZNFUNIIHSUSXNE-QHHAFSJGSA-N ChemAxon polar_surface_area 49.41 ChemAxon refractivity 48.38 ChemAxon polarizability 18.5 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 9149 Specdb::MsIr 9150 Specdb::MsIr 9151 Specdb::CMs 25984 Specdb::CMs 133501 Specdb::CMs 141235 Specdb::NmrOneD 44742 Specdb::NmrOneD 44743 Specdb::NmrOneD 44744 Specdb::NmrOneD 44745 Specdb::NmrOneD 44746 Specdb::NmrOneD 44747 Specdb::NmrOneD 44748 Specdb::NmrOneD 44749 Specdb::NmrOneD 44750 Specdb::NmrOneD 44751 Specdb::NmrOneD 44752 Specdb::NmrOneD 44753 Specdb::NmrOneD 44754 Specdb::NmrOneD 44755 Specdb::NmrOneD 44756 Specdb::NmrOneD 44757 Specdb::NmrOneD 44758 Specdb::NmrOneD 44759 Specdb::NmrOneD 44760 Specdb::NmrOneD 44761 Specdb::MsMs 323563 Specdb::MsMs 323564 Specdb::MsMs 323565 Specdb::MsMs 371746 Specdb::MsMs 371747 Specdb::MsMs 371748 Specdb::MsMs 2742274 Specdb::MsMs 2742275 Specdb::MsMs 2742276 Specdb::MsMs 2939525 Specdb::MsMs 2939526 Specdb::MsMs 2939527 HMDB41109 #<Reference:0x000055ce32957da0>