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CAS No. : | 370879-56-4 | MDL No. : | MFCD04116223 |
Formula : | C18H26N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WUEVXPVJRUPJLC-IYBDPMFKSA-N |
M.W : | 302.41 | Pubchem ID : | 1514451 |
Synonyms : |
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.61 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 95.39 |
TPSA : | 32.78 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.22 cm/s |
Log Po/w (iLOGP) : | 3.54 |
Log Po/w (XLOGP3) : | 2.71 |
Log Po/w (WLOGP) : | 2.07 |
Log Po/w (MLOGP) : | 2.66 |
Log Po/w (SILICOS-IT) : | 2.15 |
Consensus Log Po/w : | 2.63 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.29 |
Solubility : | 0.154 mg/ml ; 0.000508 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.05 |
Solubility : | 0.268 mg/ml ; 0.000888 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.56 |
Solubility : | 0.0831 mg/ml ; 0.000275 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.13 |
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 |
---|---|---|
66% | With 10 wt% Pd(OH)2 on carbon; hydrogen In methanol at 60℃; | To a solution of (3 aR,6a5)-tert-butyl 5 -benzylhexahydropyrrolo [3 ,4-c]pyrrole-2( 1 H)carboxylate (5 g, 16.5 mmol) in MeOH (50 mL) was added Pd(OH)2/C (10 percent) (0.5 g). The reaction mixture was stirred at 60 °C overnight under an H2 atmosphere at 60 psi and then cooled to ambient temperature. The reaction mixture was filtered through Celite and the filtrate was evaporated to provide (3 aR,6aS)-tert-butyl hexahydropyrrolo [3 ,4-c]pyrrole-2( 1 H)-carboxylate get as a colorless oil (2.3 g, 66 percent). |
66% | With 10% palladium hydroxide on charcoal; hydrogen In methanol at 60℃; | Step 4 To a solution of (3aR,6aS)-tert-butyl 5-benzylhexahydropyrrolo[3,4-c]pyrrole-2(lH)- carboxylate (5 g, 16.5 mmol) in methanol (50 mL) was added Pd(OH)2/C (10 percent) (0.5 g). The mixture was stirred at 60 °C overnight under hydrogen atmosphere at 60 psi before cooling to ambient temperature. The reaction mixture was filtered by celite. The filtrated solution was evaporated under vacuum to obtain (3aR,6aS)-tert-butyl hexahydropyrrolo[3,4-c]pyrrole-2(lH)- carboxylate as a colorless oil (2.3 g, 66 percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With N-ethyl-N,N-diisopropylamine In tetrahydrofuran at 20℃; for 5 h; | To a solution of (3aR,6a5)-2-benzyloctahydropyrrolo[3,4-c]pyrrole (10 g, 49.5 mmol) in THF (100 mL) was added DIPEA (12.8 g, 99 mmol) and Boc2O (10.8 g, 49.5 mmol). The reaction mixture was stirred at ambient temperature for 5 h before diluting with ethyl acetate. The reaction mixture was washed with aq. NaHCO3 and brine. The organic layer was dried over anhydroussodium sulfate, filtered and evaporated to provide (3aR,6a5)-tert-butyl 5- benzylhexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate as a yellow oil (12 g, 80 percent). |
80% | With N-ethyl-N,N-diisopropylamine In tetrahydrofuran at 20℃; for 5 h; | To a solution of (3aR,6aS)-2-benzyloctahydropyrrolo[3,4-c]pyrrole (10 g, 49.5 mmol) in tetrahydrofuran (100 mL) was added DIPEA (12.8 g, 99 mmol) and Boc20 (10.8 g, 49.5 mmol). The mixture was stirred at ambient temperature for 5 h before diluting with ethyl acetate (200 mL). The mixture was washed with sodium bicarbonate aqueous solution and then washed with brine. The organic layer was dried over anhydrous sodium sulfate, filtered, evaporated under vacuum to yield (3aR,6aS)-tert-butyl 5-benzylhexahydropyrrolo[3,4-c]pyrrole-2(lH)- carboxylate as a yellow oil (12 g, 80 percent). |
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