44380 <common-name>tert-butyl ((1S)-2-((1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hex-2-yl)-1-(3-hydroxyadamantan-1-yl)-2-oxoethyl)carbamate</common-name> <description nil="true"/> <cas>709031-43-6</cas> <pubchem-id>53401323</pubchem-id> <chemical-formula>C23H33N3O4</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-06-03T10:47:05Z</created-at> <updated-at type="dateTime">2026-03-31T16:39:24Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>CC(C)(C)OC(O)=NC(C(=O)N1C2CC2CC1C#N)C12CC3CC(CC(O)(C3)C1)C2</moldb-smiles> <moldb-formula>C23H33N3O4</moldb-formula> <moldb-inchi>InChI=1S/C23H33N3O4/c1-21(2,3)30-20(28)25-18(19(27)26-16(11-24)5-15-6-17(15)26)22-7-13-4-14(8-22)10-23(29,9-13)12-22/h13-18,29H,4-10,12H2,1-3H3,(H,25,28)</moldb-inchi> <moldb-inchikey>DZEAFYQJPRVNIQ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">415.534</moldb-average-mass> <moldb-mono-mass type="decimal">415.247106555</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>24599658</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM043275</chemdb-id> <dsstox-id>DTXSID10694893</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00002152</stoff-ident-id> <susdat-id>NS00008332</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>106.15</moldb-polar-surface-area> <moldb-refractivity>109.65490000000001</moldb-refractivity> <moldb-polarizability>44.36270532812679</moldb-polarizability> <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count> <moldb-acceptor-count>6</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>3.980625528899999</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-0.5354985457542262</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>2.20</moldb-alogps-logp> <moldb-alogps-logs>-3.43</moldb-alogps-logs> <moldb-alogps-solubility>1.53e-01 g/l</moldb-alogps-solubility> </compound>