1.0 2019-10-15 23:03:38 UTC 2019-10-15 23:03:38 UTC FDB093682 cyclo(L-Leucyl-L-prolyl) C11H18N2O2 210.277 210.136827828 (3S,8aS)-1-hydroxy-3-(2-methylpropyl)-3H,4H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-4-one (3S,8aS)-1-hydroxy-3-(2-methylpropyl)-3H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-4-one [H][C@@]12CCCN1C(=O)[C@]([H])(CC(C)C)N=C2O InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)/t8-,9-/m0/s1 SZJNCZMRZAUNQT-IUCAKERBSA-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 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 Piperazine Pyrrolidine Secondary carboxylic acid amide Tertiary carboxylic acid amide logp 0.61 ALOGPS logs -1.69 ALOGPS solubility 4.28e+00 g/l ALOGPS logp 1.27 ChemAxon pka_strongest_acidic 4.8 ChemAxon pka_strongest_basic 1.57 ChemAxon iupac (3S,8aS)-1-hydroxy-3-(2-methylpropyl)-3H,4H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-4-one ChemAxon average_mass 210.277 ChemAxon mono_mass 210.136827828 ChemAxon smiles [H][C@@]12CCCN1C(=O)[C@]([H])(CC(C)C)N=C2O ChemAxon formula C11H18N2O2 ChemAxon inchi InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)/t8-,9-/m0/s1 ChemAxon inchikey SZJNCZMRZAUNQT-IUCAKERBSA-N ChemAxon polar_surface_area 52.9 ChemAxon refractivity 56.48 ChemAxon polarizability 22.85 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 158398 Specdb::NmrOneD 125498 Specdb::NmrOneD 125499 Specdb::NmrOneD 125500 Specdb::NmrOneD 125501 Specdb::NmrOneD 125502 Specdb::NmrOneD 125503 Specdb::NmrOneD 125504 Specdb::NmrOneD 125505 Specdb::NmrOneD 125506 Specdb::NmrOneD 125507 Specdb::NmrOneD 125508 Specdb::NmrOneD 125509 Specdb::NmrOneD 125510 Specdb::NmrOneD 125511 Specdb::NmrOneD 125512 Specdb::NmrOneD 125513 Specdb::NmrOneD 125514 Specdb::NmrOneD 125515 Specdb::NmrOneD 125516 Specdb::NmrOneD 125517 Specdb::MsMs 1270039 Specdb::MsMs 1270040 Specdb::MsMs 1270041 Specdb::MsMs 1385056 Specdb::MsMs 1385057 Specdb::MsMs 1385058 Specdb::MsMs 1448440 Specdb::MsMs 1448441 Specdb::MsMs 1448442 Specdb::MsMs 2249829 Specdb::MsMs 2440918 Specdb::MsMs 2440919 Specdb::MsMs 2440920 Specdb::MsMs 2524425 Specdb::MsMs 2524426 Specdb::MsMs 2524427 FOBI:030668