70679742 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 60 61 16 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 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 21 21 22 23 23 24 24 25 25 26 27 27 27 20 18 20 22 27 6 14 15 20 21 54 7 8 9 11 28 29 12 30 31 13 32 33 11 12 16 34 35 36 37 38 14 39 40 41 42 18 43 44 17 45 46 19 47 48 49 50 51 52 53 22 23 24 25 55 26 56 26 57 58 59 60 61 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 1 1 1 2 2 1 1 1 1 2 1 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 60 61 8.7862 7.1389 6.881 7.0878 7.499 6.5 6 6 7.0878 4.5 5 5 8.0388 8.0388 6.7788 3.5 3 7.4479 2 7.808 8.1681 7.8591 9.1463 8.5282 9.8154 9.5064 6.5719 6.5826 5.8923 5.8923 6.5826 7.34 6.5508 4.19 5.1077 4.4174 4.4174 5.1077 8.6554 8.1678 8.1678 8.6554 6.2313 6.3971 2.9174 3.6077 3.5826 2.8923 7.9953 7.8296 2 1.38 2 6.8925 9.3379 8.3366 10.4219 9.9212 5.9823 6.3804 7.1616 -0.4217 0.1135 -3.4828 2.7588 -1.5807 3.5678 4.4338 2.7018 4.3768 3.5678 4.4338 2.7018 4.0678 3.0678 1.8077 3.5678 4.4338 1.0646 4.4338 -0.6296 -2.3238 -3.2749 -2.1159 -4.018 -2.859 -3.8101 -4.4338 4.6459 5.0444 2.0912 2.4897 4.9432 4.6868 3.0309 5.0444 4.6459 2.4897 2.0912 4.003 4.6743 2.4614 3.1326 2.0988 1.3192 3.3558 2.9572 4.6459 5.0444 0.7735 1.5532 5.0538 4.4338 3.8138 -1.7096 -1.5262 -4.6077 -2.7301 -4.2708 -4.2422 -5.0235 -4.6254 8 8 8 8 8 8 21 21 22 23 24 25 22 23 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 465 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3000400000000000000000000000000160000000306000000000000000010000001E04100000000D8CE1900632C683C004008400244240008208002122090888000F6C890E2622C4B19B8D302864D011D8E80790C0C00E00000000000010009000000000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 O-[2-(8-propyl-1-azaspiro[4.5]decan-1-yl)ethyl] N-(2-methoxyphenyl)carbamothioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-methoxyphenyl)carbamothioic acid O-[2-(8-propyl-1-azaspiro[4.5]decan-1-yl)ethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>O</I>-[2-(8-propyl-1-azaspiro[4.5]decan-1-yl)ethyl] <I>N</I>-(2-methoxyphenyl)carbamothioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 O-[2-(8-propyl-1-azaspiro[4.5]decan-1-yl)ethyl] N-(2-methoxyphenyl)carbamothioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 O-[2-(8-propyl-1-azaspiro[4.5]decan-1-yl)ethyl] N-(2-methoxyphenyl)carbamothioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-methoxyphenyl)thiocarbamic acid O-[2-(8-propyl-1-azaspiro[4.5]decan-1-yl)ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H34N2O2S/c1-3-7-18-10-13-22(14-11-18)12-6-15-24(22)16-17-26-21(27)23-19-8-4-5-9-20(19)25-2/h4-5,8-9,18H,3,6-7,10-17H2,1-2H3,(H,23,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AVHSSPUSRVHUCJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.23409951 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H34N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1CCC2(CCCN2CCOC(=S)NC3=CC=CC=C3OC)CC1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1CCC2(CCCN2CCOC(=S)NC3=CC=CC=C3OC)CC1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 65.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.23409951 27 0 0 0 0 0 0 0 1 -1