2-morpholin-4-ylethyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
Formula:C18H28NO3Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-morpholin-4-ylethyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate is a drug-like molecule.
| MolName | 2-morpholin-4-ylethyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate |
| MolecularFormula | C18H28NO3Br |
| Smiles | O=C(CC(C[C@@H](C1)C2)(C[C@@H]1C1)CC12Br)OCCN1CCOCC1 |
| InChI | InChI=1S/C18H28BrNO3/c19-18-10-14-7-15(11-18)9-17(8-14,13-18)12-16(21)23-6-3-20-1-4-22-5-2-20/h14-15H,1-13H2/t14-,15+,17?,18? |
| InChIK | NTYVOMGYORQZPG-BXXOZEPKSA-N |
| TotalMolweight | 386.328 |
| Molweight | 386.328 |
| MonoisotopicMass | 385.125255 |
| CLogP | 2.8536 |
| CLogS | -2.993 |
| H Acceptors | 4 |
| TotalSurfaceArea | 250.88 |
| Relative PSA | 0.14585 |
| PolarSurfaceArea | 38.77 |
| Druglikeness | -4.6783 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | sec./tert. alkyl-bromide/iodide |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 2 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Sp3Atoms | 20 |
| Symmetricatoms | 5 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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1 - 2-morpholin-4-ylethyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate | 2 - 2-morpholin-4-ylethyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
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