60769 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 14 15 19 21 20 22 14 15 16 17 18 43 8 9 12 13 10 27 28 11 29 30 11 31 32 33 34 14 35 36 15 37 38 17 39 40 41 42 19 44 45 20 46 47 48 22 23 24 25 49 26 50 26 51 52 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 19 3 18 20 46 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 9.5693 9.5693 5.0693 4.0693 9.5693 7.0693 11.5693 12.157 12.157 13.1081 13.1081 11.0693 11.0693 10.0693 10.0693 8.5693 8.0693 6.5693 5.5693 5.0693 4.0693 3.5693 3.5624 2.5278 2.5208 2 12.4092 11.6201 11.6201 12.4092 13.7247 13.237 13.237 13.7247 11.6519 10.9616 10.9616 11.6519 7.9866 8.6769 8.6519 7.9616 6.7593 7.1519 6.4616 5.8793 4.9616 5.6519 3.8786 2.224 2.2129 1.38 0.84 -2.6241 1.706 -0.026 -0.892 -0.026 -0.892 -0.083 -1.701 -0.392 -1.392 -0.026 -1.758 -0.026 -1.758 -0.892 -0.026 0.84 0.84 -0.026 1.706 0.84 2.616 0.824 2.6241 1.722 0.4834 0.227 -2.011 -2.2674 -0.4568 0.2144 -1.9985 -1.3272 0.186 0.5846 -2.3686 -1.9701 -1.1041 -1.5026 0.186 0.5846 -0.5629 1.0521 1.4506 1.377 -0.6366 -0.2381 3.1494 0.2835 3.1622 1.7196 3 8 8 8 8 8 8 19 21 21 22 23 24 25 18 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 512 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000001800000003C4880000000000000910000001E00100000000E14E19006300683C004008800215210000208002020000888810E88880F663284B11A973822A6D6319AA80798CB008F00000000000040000000000000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H26N2O4/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15/h1-2,5-6,15,21H,3-4,7-14H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BVMYCHKQPGEOSI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.18925731 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H26N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC2(C1)CC(=O)N(C(=O)C2)CCNCC3COC4=CC=CC=C4O3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC2(C1)CC(=O)N(C(=O)C2)CCNCC3COC4=CC=CC=C4O3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 67.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.18925731 26 1 0 1 0 0 0 0 1 3