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CAS No. : | 209128-15-4 | MDL No. : | MFCD11519415 |
Formula : | C19H23NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JIXCGOZFMCOYSW-UHFFFAOYSA-N |
M.W : | 329.39 | Pubchem ID : | 49760200 |
Synonyms : |
|
Num. heavy atoms : | 24 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.47 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 95.52 |
TPSA : | 66.84 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.09 cm/s |
Log Po/w (iLOGP) : | 2.95 |
Log Po/w (XLOGP3) : | 3.13 |
Log Po/w (WLOGP) : | 3.06 |
Log Po/w (MLOGP) : | 2.71 |
Log Po/w (SILICOS-IT) : | 2.46 |
Consensus Log Po/w : | 2.86 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.78 |
Solubility : | 0.0553 mg/ml ; 0.000168 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.2 |
Solubility : | 0.0206 mg/ml ; 0.0000627 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.66 |
Solubility : | 0.0722 mg/ml ; 0.000219 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.75 |
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 |
---|---|---|
88% | Stage #1: With water; sodium hydroxide In methanol at 60℃; for 2 h; Stage #2: With hydrogenchloride In water |
To a solution of 1'-tert-butyl3-ethyl spiro[indene-1,4'-piperidine]-1',3-dicarboxylate 10 (0.230 g, 0.64 mmol) dissolved in methanol (10 mL), solution ofNaOH (0.257 g, 6.43 mmol) in water (10 mL) was added. The reaction mixture washeated at 60°C for 2h. The completion of reaction was monitored by LCMS. After completion of the reaction, thereaction mixture was evaporated and the residue was re-dissolved in water. Theaqueous solution was cooled on ice-bath and the pH was adjusted to 5 by slowaddition 1N HCl. Separated solid wasfiltered and air dried. This resulted in0.19g of pure 1'-(tert-butoxycarbonyl)spiro[indene-1,4'-piperidine]-3-carboxylicacid 11 in 88percent yield. ESMS calcd.329.4; Found: 273.8 (M- tBu). |
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