5620 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 17 17 8 8 7 7 6 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 20 21 22 22 22 23 23 24 24 25 25 26 27 27 26 28 7 17 21 8 15 16 10 20 21 9 11 13 9 10 29 30 31 12 32 12 33 34 35 36 14 37 38 17 39 40 18 41 42 19 43 44 45 46 19 47 48 49 50 51 52 53 22 23 54 55 24 25 26 56 27 57 28 28 58 1 1 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 1 1 1 1 1 2 1 1 1 2 1 2 1 1 7 3 9 11 13 3 1 8 5 9 10 29 3 1 10 6 8 12 32 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 53 54 55 56 57 58 4 2 9.0878 5.5 6.5 5.5 8.5 7 8 6.5 8 7 9.0878 10.0388 5.5055 6.9067 10.0388 5.2976 6.1636 5 5 4 3.5 4 2.5 3.5 2 2.5 7.31 7.8923 8.5826 6.19 8.5826 7.8923 7.1077 6.4174 9.34 8.5508 10.6554 10.1677 5.5055 4.8889 7.2712 7.4437 10.1677 10.6554 4.7079 5.0454 5.7992 6.6243 4.4631 4.69 5.5369 3.4174 4.1077 4.62 2.19 1.38 3.8224 3.8224 -1.3167 1.2244 -2.2398 -0.5077 -0.5077 -1.3737 -1.3737 -0.5077 0.3583 0.3583 0.3013 -0.0077 -2.3443 -3.1533 -1.0077 -3.3224 -3.8224 -1.3737 0.3583 0.3583 1.2244 2.0904 1.2244 2.9564 2.0904 2.9564 -1.9107 -1.9843 -1.5858 0.0292 0.5704 0.9689 0.9689 0.5704 0.8677 0.6113 -0.0725 0.5988 -1.7243 -2.2795 -3.6549 -2.8433 -1.6142 -0.9429 -3.1308 -3.8888 -4.324 -4.2373 -1.0637 -1.9107 -1.6837 0.1463 -0.2523 2.0904 0.6874 2.0904 3 3 3 8 8 8 8 8 8 7 8 10 23 23 24 25 26 27 13 5 6 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 557 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000060000000000000000000000000162400000306000000000000000010000001E02000000000C6EE19826320083000400880221521000020000200500088A41080288086032819711962000268600888807B8D8A38E0400002000000004188000C400000048000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dichlorophenyl)-N-methyl-N-(7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dichlorophenyl)-N-methyl-N-[7-(1-pyrrolidinyl)-1-oxaspiro[4.5]decan-8-yl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dichlorophenyl)-<I>N</I>-methyl-<I>N</I>-(7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dichlorophenyl)-N-methyl-N-(7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dichlorophenyl)-N-methyl-N-(7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dichlorophenyl)-N-methyl-N-(7-pyrrolidino-1-oxaspiro[4.5]decan-8-yl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NYKCGQQJNVPOLU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 424.1684336 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H30Cl2N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 425.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C1CCC2(CCCO2)CC1N3CCCC3)C(=O)CC4=CC(=C(C=C4)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C1CCC2(CCCO2)CC1N3CCCC3)C(=O)CC4=CC(=C(C=C4)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 32.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 424.1684336 28 3 0 3 0 0 0 0 1 -1