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CAS No. : | 512822-27-4 | MDL No. : | MFCD09997838 |
Formula : | C13H21NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YEKYAQUJESJBFI-UHFFFAOYSA-N |
M.W : | 239.31 | Pubchem ID : | 45790088 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.85 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 69.1 |
TPSA : | 46.61 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.67 cm/s |
Log Po/w (iLOGP) : | 2.66 |
Log Po/w (XLOGP3) : | 1.54 |
Log Po/w (WLOGP) : | 2.13 |
Log Po/w (MLOGP) : | 1.6 |
Log Po/w (SILICOS-IT) : | 1.55 |
Consensus Log Po/w : | 1.9 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.1 |
Solubility : | 1.92 mg/ml ; 0.00802 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.13 |
Solubility : | 1.78 mg/ml ; 0.00745 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.77 |
Solubility : | 4.07 mg/ml ; 0.017 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.74 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P270-P280-P301+P312-P302+P352-P305+P351+P338-P321-P330-P332+P313-P362-P501 | UN#: | N/A |
Hazard Statements: | H302-H315-H319 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | With triethylamine In tetrahydrofuran at 15 - 20℃; | 9-Aza-bicyclo[3.3.1]nonan-3-one hydrochloric acid salt (12.0 g, 68.3 mmol) was suspended in THF (200 ml) and thethylamin (27.6 g, 273 mmol) was added. Di-tert-butyl-dicarbonate (15.6 g, 71.7 mmol) solved in THF (50 ml) was added dropwise, below 15°C during 15 minutes. The mixture was allowed to stir at room- temperature for 1 h. Water was added and extracted with diethylether (200 ml). The organic phase was washed with water (2 x 100 ml). The organic phase was filtered through a short silica gel column. Yield 15.24 g (93percent). |
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