60159927 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 8 8 8 8 8 7 7 7 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 4 -1 8 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 18 19 19 20 21 21 22 22 23 23 24 9 14 9 15 16 8 8 12 13 16 17 18 39 20 10 11 12 25 26 13 27 28 29 30 31 32 15 33 34 35 36 17 37 38 19 40 41 20 21 22 23 42 24 43 24 44 45 1 1 1 1 2 1 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 2 2 1 1 1 1 2 1 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 10.5878 10.5878 6.5 3.5 5 8 5.5 4 10 9.5 9.5 8.5 8.5 11.5388 11.5388 7 6.5 5 4 3.5 3.5 2.5 2.5 2 10.0826 9.3923 9.3923 10.0826 8.6077 7.9174 7.9174 8.6077 11.6677 12.1554 12.1554 11.6677 7.0826 6.3923 5.19 5.5826 4.8923 3.81 2.19 2.19 1.38 -2.5411 -0.923 -2.5981 2.5981 1.732 -1.732 -0.866 1.732 -1.732 -0.866 -2.5981 -0.866 -2.5981 -2.232 -1.232 -1.732 -0.866 -0 -0 0.866 -0.866 0.866 -0.866 -0 -0.654 -0.2554 -3.2087 -2.8101 -0.2554 -0.654 -2.8101 -3.2087 -2.8385 -2.1672 -1.2969 -0.6256 -0.654 -0.2554 -1.403 0.2121 0.6106 -1.403 1.403 -1.403 -0 8 8 8 8 8 8 19 19 20 21 22 23 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 451 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001200000003C4000000000000000010000001E00140000000C0CE1980630C883D0440089022552530082000020020028888088648A19602280D1B1B620086286008EC8071080000E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(2-nitrophenyl)methylamino]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(2-nitrophenyl)methylamino]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(2-nitrophenyl)methylamino]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(2-nitrophenyl)methylamino]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(2-nitrophenyl)methylamino]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(2-nitrobenzyl)amino]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H21N3O5/c20-15(18-7-5-16(6-8-18)23-9-10-24-16)12-17-11-13-3-1-2-4-14(13)19(21)22/h1-4,17H,5-12H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XCGPTYYDLRRFAU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.14812078 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H21N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC12OCCO2)C(=O)CNCC3=CC=CC=C3[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC12OCCO2)C(=O)CNCC3=CC=CC=C3[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 96.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.14812078 24 0 0 0 0 0 0 0 1 -1