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CAS No. : | 1187173-43-8 | MDL No. : | MFCD08460858 |
Formula : | C8H15ClN2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YZBYELXEGPPFJI-UHFFFAOYSA-N |
M.W : | 190.67 | Pubchem ID : | 45074126 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.88 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 56.68 |
TPSA : | 41.13 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.24 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.32 |
Log Po/w (WLOGP) : | -0.08 |
Log Po/w (MLOGP) : | 0.6 |
Log Po/w (SILICOS-IT) : | 1.31 |
Consensus Log Po/w : | 0.43 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.22 |
Solubility : | 11.4 mg/ml ; 0.0597 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.75 |
Solubility : | 34.1 mg/ml ; 0.179 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.06 |
Solubility : | 1.65 mg/ml ; 0.00865 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.54 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | 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 |
---|---|---|
100% | With triethylamine In dichloromethane at 20℃; for 4 h; Inert atmosphere | Preparation 44: tert-butyl 1-oxo-2,7-diazaspiro[4,5]decane-7-carboxylate (P44)2,7-diazaspiro[4.5]decan-l-one hydrochloride (600 mg, 3.15 mmol), was dissolved in 30 m L of DCM. To this solution, TEA (1.98 mL, 14.18 mmol) and Boc20 (895 mg, 4.10 mmol) were added and the reaction mixture was stirred at RT for 4 hrs. Water was added and the two layers were separated; the organic layer was washed with NH4CI, dried and evaporated to obtain ferf-butyl l-oxo-2,7- diazaspiro[4.5]decane-7-carboxylate (p44, 830 mg, y= quant.), colourless oil.MS (ES) (m/z): 255.2 [M+H]+. |
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