Apoatropin
PubChem CID: 12306866
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| Compound Synonyms | Apoatropine, 500-55-0, Apoatropin, Apohyoscyamine, Atropamin, Apohyoscyamin, Atropyltropeine, Atropamine, 3B4C10J0BP, [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate, Tropine, atropate (ester), UNII-3B4C10J0BP, EINECS 207-906-7, BRN 0085429, Atropamine (Apoatropin), APOATROPINE [MI], SCHEMBL24069, SCHEMBL24070, (+/-)-APOATROPINE, 5-21-01-00228 (Beilstein Handbook Reference), SCHEMBL23495041, Apoatropin, Apohyoscyamin, Apohyoscyamine, Atropamin, Atropamine, Atropyltropeine, WPUIZWXOSDVQJU-XYPWUTKMSA-N, WPUIZWXOSDVQJU-ZSHCYNCHSA-N, APOATROPINE [USP IMPURITY], DTXSID801023633, BENZENEACETIC ACID, .ALPHA.-METHYLENE-, 8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, ENDO-, ATROPINE SULFATE EP IMPURITY A, AKOS040761366, Benzeneacetic acid, alpha-methylene-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-, endo-alpha-Methylenebenzeneacetic acid 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, G87472, ATROPINE SULFATE IMPURITY A [EP IMPURITY], 1-alpha-H,5-alpha-H-Tropan-3-alpha-ol, atropate (ester), 1.ALPHA.H,5.ALPHA.H-TROPAN-3.ALPHA.-OL, ATROPATE (ESTER), (1R,3R,5S)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL 2-PHENYLPROPENOATE, Benzeneacetic acid, alpha-methylene-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, BENZENEACETIC ACID, .ALPHA.-METHYLENE-, (3-ENDO)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CCC(C2)C1)C(C)C1CCCCC1 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | CN[C@@H]CC[C@H]5CCC7)OC=O)C=C)cccccc6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Tropane alkaloids |
| Scaffold Graph Node Level | CC(C1CCCCC1)C(O)OC1CC2CCC(C1)N2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 372.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylprop-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H21NO2 |
| Scaffold Graph Node Bond Level | C=C(C(=O)OC1CC2CCC(C1)N2)c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WPUIZWXOSDVQJU-XYPWUTKMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4705882352941176 |
| Logs | -3.385 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.131 |
| Synonyms | apoatropin, apoatropine, apotropine, atropamine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, cC(=C)C(=O)OC |
| Compound Name | Apoatropin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 271.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 271.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 271.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.7169319999999995 |
| Inchi | InChI=1S/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3/t14-,15+,16? |
| Smiles | CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(=C)C3=CC=CC=C3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
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