2477 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 53 54 55 56 57 58 59 8 8 7 7 7 7 7 6 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 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 24 24 26 26 27 27 28 15 16 15 16 17 20 21 22 23 24 25 25 26 25 27 9 10 13 14 11 29 30 12 31 32 12 33 34 35 36 15 37 38 16 39 40 18 41 42 19 43 44 20 45 46 47 48 23 49 50 24 51 52 53 54 55 56 28 57 28 58 59 2 2 1 1 1 1 1 1 1 1 1 2 1 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 11 11 11 7 5 3.5 3.5 13 13.5878 13.5878 14.5388 14.5388 12.5 12.5 11.5 11.5 10 9.5 8.5 8 6.5 6.5 5.5 5.5 4 2.5 2.5 2 13.84 13.0508 13.0508 13.84 15.1554 14.6677 14.6677 15.1554 13.0826 12.3923 12.3923 13.0826 9.4174 10.1077 10.0826 9.3923 7.9174 8.6077 8.5826 7.8923 7.0826 6.3923 6.3923 7.0826 5.6077 4.9174 4.9174 5.6077 2.19 2.19 1.38 1.299 -2.1651 -0.433 1.299 1.299 2.1651 0.433 -0.433 0.376 -1.242 0.067 -0.933 0.433 -1.299 0.433 -1.299 -0.433 0.433 0.433 1.299 2.1651 0.433 2.1651 0.433 1.299 2.1651 0.433 1.299 0.9424 0.686 -1.552 -1.8084 0.0022 0.6734 -1.5395 -0.8682 0.6451 1.0436 -1.9096 -1.5111 -0.6451 -1.0436 0.6451 1.0436 0.221 -0.1776 1.5111 1.9096 2.3771 2.7756 -0.1776 0.221 2.7756 2.3771 0.221 -0.1776 2.702 -0.1039 1.299 8 8 8 8 8 8 6 6 7 7 26 27 25 26 25 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 529 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000001800000002C58B0000000000000018000001E00000000000E00C192043D9097081000A800317774008080291102A009502138641080489240C940140408080622C00021188B008F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-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-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-8-azaspiro[4.5]decane-7,9-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[4-[4-(2-pyrimidyl)piperazino]butyl]-8-azaspiro[4.5]decane-7,9-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QWCRAEMEVRGPNT-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 385.24777525 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H31N5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 385.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 385.24777525 28 0 0 0 0 0 0 0 1 -1