9803475 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 8 8 8 7 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 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 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 30 30 31 31 32 33 33 33 12 20 33 20 7 13 14 10 11 15 12 13 16 8 9 12 10 34 35 11 36 37 38 39 40 41 42 43 18 19 17 44 45 20 46 47 21 22 23 48 24 49 26 28 27 50 25 51 25 52 53 29 30 29 54 31 55 56 32 57 32 58 59 60 61 62 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 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 2 2 1 1 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 62 8.848 12.6397 11.9352 9.157 6.5693 10.1081 8.5693 8.0693 8.0693 7.0693 7.0693 9.157 10.1081 8.848 5.5693 10.9171 5.0693 9.5172 7.8699 11.8307 4.0693 5.5693 9.2081 7.5609 8.23 3.5693 5.0693 3.5624 4.0693 2.5278 2.5208 2 13.5532 8.6519 7.9616 7.9616 8.6519 7.1769 6.4866 6.4866 7.1769 10.7247 10.237 5.6769 4.9866 10.4711 11.2638 10.1236 7.455 6.1893 9.623 6.9544 8.0384 5.3793 3.8786 3.7593 2.224 2.2129 1.38 13.8054 14.1196 13.3011 -2.2921 -1.8009 -0.2186 0.277 -0.5321 -1.0321 -0.5321 0.334 -1.3981 0.334 -1.3981 -1.3411 -0.0321 1.228 -0.5321 -1.6198 -1.3981 1.9712 1.4359 -1.2131 -1.3981 -2.2641 2.9222 2.387 3.1301 -2.2641 -3.1301 -0.4881 -3.1301 -2.2802 -0.48 -1.3821 -1.3942 0.546 0.9446 -2.0087 -1.6101 0.9446 0.546 -1.6101 -2.0087 -0.0969 0.5744 0.0785 -0.32 -2.0505 -2.1338 1.8423 0.9752 -2.2641 3.383 2.5159 3.7198 -3.6671 0.0452 -3.6671 -2.8206 0.0581 -1.3845 -1.9606 -1.142 -0.8278 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 17 17 18 19 21 21 22 23 24 26 26 27 28 30 31 18 19 21 22 23 24 26 28 27 25 25 29 30 29 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 699 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371E07B30000000000000000000000000000001600000003C60C1000000000000C15400001E00000000000C88C1980633C8C3000400880225D258008200002102000888018864888A6032C0D1B1952008688702D8C8271480C00E80000200001000000000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[8-(1-naphthylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[8-(1-naphthalenylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[8-(naphthalen-1-ylmethyl)-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-keto-8-(1-naphthylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H29N3O3/c1-33-25(31)19-29-20-30(23-11-3-2-4-12-23)27(26(29)32)14-16-28(17-15-27)18-22-10-7-9-21-8-5-6-13-24(21)22/h2-13H,14-20H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AQMPIDSGLFVVPL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 443.22089180 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H29N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 443.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)CN1CN(C2(C1=O)CCN(CC2)CC3=CC=CC4=CC=CC=C43)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)CN1CN(C2(C1=O)CCN(CC2)CC3=CC=CC4=CC=CC=C43)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 53.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 443.22089180 33 0 0 0 0 0 0 0 1 -1