70176481 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 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 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 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 24 24 25 26 26 27 27 28 28 29 11 6 8 9 5 11 39 23 28 6 7 30 31 32 8 33 34 35 36 10 37 38 12 40 41 13 15 16 14 42 43 17 18 19 44 20 45 22 23 24 46 21 47 21 48 49 25 50 26 25 51 52 27 53 29 54 29 55 56 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 5 3 7 6 30 2 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 8.024 5.2092 7.158 9.756 6.2919 6.1874 5.3784 4.7092 4.8025 3.808 8.024 3.4013 8.89 9.756 3.989 2.4067 10.6221 9.756 3.5823 2 2.5878 11.4881 10.6221 10.6221 11.4881 11.4881 11.4881 9.756 10.6221 6.2595 6.2522 6.8074 5.6884 4.8768 4.2944 4.2077 4.7593 5.4041 7.158 3.8512 3.2064 9.2885 8.4915 4.6056 2.0423 9.2191 3.9467 1.3834 2.3356 12.025 10.6221 12.025 12.025 12.025 9.2191 10.6221 -0.2694 -0.4719 1.2306 2.7306 0.7306 -0.264 1.1373 0.3942 -1.3854 -1.4899 0.7306 -2.4035 1.2306 0.7306 -3.2125 -2.508 1.2306 -0.2694 -4.126 -3.4216 -4.2306 0.7306 2.2306 -0.7694 -0.2694 2.7306 3.7306 3.7306 4.2306 1.3497 -0.8806 -0.264 1.6742 1.5017 0.8549 0.0297 -2.0039 -1.5354 1.8506 -0.8714 -1.3399 1.7055 1.7055 -3.1477 -2.0064 -0.5794 -4.6276 -3.4864 -4.797 1.0406 -1.3894 -0.5794 2.4206 4.0406 4.0406 4.8506 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 12 12 14 14 15 16 17 18 19 20 22 23 24 26 27 28 23 28 3 15 16 17 18 19 20 22 24 21 21 25 26 25 27 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 504 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000001600000003C608000000000000001D000001E00100000000C28C19E043C8093C81000A8033577540082802031022008D8A13864980860F2C0D591942008609600C8C8071889C09E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]-2-[2-(2-pyridyl)phenyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(3S)-1-(2-phenylethyl)-3-pyrrolidinyl]-2-[2-(2-pyridinyl)phenyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(3<I>S</I>)-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(2-pyridin-2-ylphenyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(2-pyridin-2-ylphenyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(2-pyridin-2-ylphenyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(3S)-1-phenethylpyrrolidin-3-yl]-2-[2-(2-pyridyl)phenyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H27N3O/c29-25(18-21-10-4-5-11-23(21)24-12-6-7-15-26-24)27-22-14-17-28(19-22)16-13-20-8-2-1-3-9-20/h1-12,15,22H,13-14,16-19H2,(H,27,29)/t22-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VRSHQGYGGWDVOF-QFIPXVFZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.215412493 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H27N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CC1NC(=O)CC2=CC=CC=C2C3=CC=CC=N3)CCC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(C[C@H]1NC(=O)CC2=CC=CC=C2C3=CC=CC=N3)CCC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 45.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.215412493 29 1 1 0 0 0 0 0 1 -1