Chemical : (1-Azabicyclo[2.2.2]octan-3-yl)methyl 3-(4-methoxyphenyl)-2-phenylpropanoate
Casrn : 10081-18-2 |
MolName : (1-Azabicyclo[2.2.2]octan-3-yl)methyl 3-(4-methoxyphenyl)-2-phenylpropanoate |
MolecularFormula : C24H29NO3 |
Smiles : COc1ccc(CC(C(OCC2C(CC3)CCN3C2)=O)c2ccccc2)cc1 |
InChI : InChI=1S/C24H29NO3/c1-27-22-9-7-18(8-10-22)15-23(20-5-3-2-4-6-20)24(26)28-17-21-16-25-13-11-19(21)12-14-25/h2-10,19,21,23H,11-17H2,1H3 |
InChIK : RYRXZJTWQQQHOP-UHFFFAOYSA-N |
CanonicalSyTyLFy : f189cf14fadcf4ea |
TotalMolweight : 379.498 |
Molweight : 379.498 |
MonoisotopicMass : 379.214744 |
CLogP : 4.1982 |
CLogS : -3.758 |
H Acceptors : 4 |
TotalSurfaceArea : 300.15 |
Relative PSA : 0.12191 |
PolarSurfaceArea : 38.77 |
Druglikeness : 5.1275 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53571 |
Molecula Flexibility : 0.48423 |
Molecular Complexity : 0.74421 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 8 |
Rings Closures : 4 |
Small Rings : 5 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 14 |
Symmetricatoms : 6 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
2 Click to Load Molecule - (1-Azabicyclo[2.2.2]octan-3-yl)methyl 3-(4-methoxyphenyl)-2-phenylpropanoate
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