60158928 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 62 63 64 65 66 67 68 69 70 71 72 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 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 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 25 25 25 26 26 26 27 27 28 28 29 29 30 30 30 31 32 33 33 33 34 34 34 13 20 24 24 13 14 16 24 25 59 7 8 9 13 11 35 36 12 37 38 14 39 40 11 12 15 41 42 43 44 45 46 47 18 19 17 48 49 20 50 51 21 52 22 53 54 55 23 56 23 57 58 26 60 61 27 62 63 28 29 31 64 32 65 31 32 33 66 67 34 68 69 70 71 72 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 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 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 62 63 64 65 66 67 68 69 70 71 72 7.2788 11.984 12.6885 8.5388 13.7065 7 6.5 6.5 7.5878 5 5.5 5.5 7.5878 8.5388 4 9.3479 10.2614 3.5 3.5 11.0704 2.5 2.5 2 12.793 14.5155 15.4291 16.2381 17.1517 16.1336 17.8561 17.9607 16.9426 18.6652 19.5787 7.0826 6.3923 6.3923 7.0826 7.84 7.0508 4.69 5.6077 4.9174 4.9174 5.6077 9.1554 8.6678 8.9019 9.6946 10.7074 9.9147 3.81 3.81 10.6244 11.4171 2.19 2.19 1.38 13.7713 14.0696 14.8622 15.8751 15.0824 17.2165 15.5672 18.5271 16.8778 18.2192 19.0119 19.8309 20.1451 19.3265 -0.4054 0.4926 -1.0898 0.8547 0.3115 1.3547 2.2207 0.4886 2.1637 1.3547 2.2207 0.4886 0.5456 1.8547 1.3547 0.2669 0.6736 0.4886 2.2207 0.0858 0.4886 2.2207 1.3547 -0.0952 -0.2763 0.1305 -0.4573 -0.0506 -1.4518 -1.6329 -0.6384 -2.0396 -2.2207 -1.8139 2.4327 2.8313 -0.122 0.2766 2.7301 2.4737 1.8916 2.8313 2.4327 0.2766 -0.122 1.7898 2.4611 -0.1638 -0.2471 1.1043 1.1876 -0.0483 2.7576 -0.3449 -0.4282 -0.0483 2.7576 1.3547 0.9281 -0.707 -0.7903 0.5611 0.6445 0.566 -1.704 -0.3862 -2.6562 -2.6514 -2.7347 -2.3803 -1.5618 -1.2476 8 8 8 8 8 8 8 8 8 8 8 8 15 15 18 19 21 22 27 27 28 29 30 30 18 19 21 22 23 23 28 29 31 32 31 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 644 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B30000000000000000000000000000001600000003060C0000000000000014000001E00100000000F00E19806320883C004008802215218000200002000000888810800890820328091118C20002296008888071C88C08FC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl)propyl N-[2-(4-ethylphenyl)ethyl]carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(4-ethylphenyl)ethyl]carbamic acid 3-(1-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl)propyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl)propyl <I>N</I>-[2-(4-ethylphenyl)ethyl]carbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-oxo-8-phenyl-2-azaspiro[4.5]decan-2-yl)propyl N-[2-(4-ethylphenyl)ethyl]carbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-oxidanylidene-8-phenyl-2-azaspiro[4.5]decan-2-yl)propyl N-[2-(4-ethylphenyl)ethyl]carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(4-ethylphenyl)ethyl]carbamic acid 3-(1-keto-8-phenyl-2-azaspiro[4.5]decan-2-yl)propyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H38N2O3/c1-2-23-9-11-24(12-10-23)15-19-30-28(33)34-22-6-20-31-21-18-29(27(31)32)16-13-26(14-17-29)25-7-4-3-5-8-25/h3-5,7-12,26H,2,6,13-22H2,1H3,(H,30,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FXCSZAAPMTZDAS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.28824308 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H38N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(C=C1)CCNC(=O)OCCCN2CCC3(C2=O)CCC(CC3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(C=C1)CCNC(=O)OCCCN2CCC3(C2=O)CCC(CC3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 58.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.28824308 34 0 0 0 0 0 0 0 1 -1