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CAS No. : | 170921-48-9 | MDL No. : | MFCD13152416 |
Formula : | C14H19N3O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BCWSNKPUZNJPGJ-UHFFFAOYSA-N |
M.W : | 245.32 | Pubchem ID : | 10538338 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 81.31 |
TPSA : | 44.37 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.16 cm/s |
Log Po/w (iLOGP) : | 2.16 |
Log Po/w (XLOGP3) : | 0.89 |
Log Po/w (WLOGP) : | -0.6 |
Log Po/w (MLOGP) : | 1.27 |
Log Po/w (SILICOS-IT) : | 1.62 |
Consensus Log Po/w : | 1.07 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.04 |
Solubility : | 2.26 mg/ml ; 0.0092 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.41 |
Solubility : | 9.62 mg/ml ; 0.0392 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -4.06 |
Solubility : | 0.0212 mg/ml ; 0.0000863 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.76 |
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 |
---|---|---|
With sodium cyanoborohydride; In 1,2-dichloro-ethane; at 20.0℃; for 16.0h; | Example 73 (racscis)-8-(2-Hydroxy-2-phenyl-cyclohexy1)-1-(3-methyl-butyl)-1, 3, 8-triaza- spiro [4.5] decan-4-one; a) 8-Benzyl-1- (3-methyl-butyl)-1, 3, 8-triaza-spiro [4. 5 decan-4-one; To a solution of 100 mg (0.408 mmol) 8-benzyl-1, 3,8-triaza-spiro [4, 5] decan-4-one (m. p. 164-166 C) and 0.062 ml (49.2 mg, 0.571 mmol) isovaleraldehyde in 3 ml 1,2- dichloroethane were added 130 mg (0.611 mmol) sodium triacetoxyborohydride and the mixture stirred at ambient temperature for 16 h. Then the reaction mixture was quenched with 10 ml saturated aqueous NaHC03-solution and extracted with dichloromethane. The organic extracts were washed with brine, dried over Na2SOj, filtered and evaporated: 128 mg 8-benzyl-1- (3-methyl-butyl)-1, 3,8-triaza- spiro [4. 5] decan-4-one as colourless crystals : m. p. 139-140 C, MS (ISP): 316.4 MH+. |
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