9903250 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 7 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 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 19 4 7 8 3 5 6 20 4 10 21 9 22 7 23 24 8 25 26 27 28 29 30 11 31 32 12 13 14 33 34 15 35 16 36 18 37 38 17 39 17 40 19 41 42 43 44 45 46 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 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 3 2 10 4 21 2 1 4 1 3 9 22 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 7.1003 6.8415 5.8637 6.7297 5.4688 8.2404 5.1268 8.4993 6.9886 4.8978 7.9545 4.1907 4.639 8.2133 3.2247 3.673 2.9659 9.1792 2 6.8596 5.7828 7.3497 4.8904 5.7032 8.0455 8.8344 4.9325 4.541 9.0932 8.6942 6.9345 6.3709 8.0085 8.5721 4.3511 5.0774 8.1593 7.5956 2.7863 3.5126 9.3397 9.7781 9.0188 2.1605 1.4011 1.8395 -1.1201 -2.086 -0.2715 0.2285 -2.678 -2.5948 -1.7384 -1.6289 1.1945 -0.0126 1.4533 -0.7197 0.9533 2.4192 -0.4609 1.2121 0.505 2.678 0.7638 -2.7058 0.3432 0.2305 -2.9013 -3.252 -3.1834 -2.7726 -1.1496 -1.9415 -1.8067 -1.0404 1.8121 1.2485 0.8357 1.3993 -1.3186 1.3917 3.0369 2.4733 -0.8993 1.811 2.0792 2.8385 3.2769 1.3627 0.9243 0.165 5 5 8 8 8 8 8 8 3 4 10 10 12 13 15 16 10 9 12 13 15 16 17 17 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 271 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A00000000000000000000000000000000000000003C58B1000000000000010000001C00000000000D28C118043200830000008002204200000200002000000888000800880820228091118420002080008888071080C00EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S)-2-butyl-3-(p-tolyl)quinuclidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S)-2-butyl-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,3<I>S</I>)-2-butyl-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S)-2-butyl-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S)-2-butyl-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S)-2-butyl-3-(p-tolyl)quinuclidine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H27N/c1-3-4-5-17-18(15-8-6-14(2)7-9-15)16-10-12-19(17)13-11-16/h6-9,16-18H,3-5,10-13H2,1-2H3/t17-,18-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QYIZEJQSBLRXJK-QZTJIDSGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 257.214349865 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H27N Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 257.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC1C(C2CCN1CC2)C3=CC=C(C=C3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC[C@@H]1[C@@H](C2CCN1CC2)C3=CC=C(C=C3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 257.214349865 19 2 2 0 0 0 0 0 1 -1