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CAS No. : | 1004294-78-3 | MDL No. : | N/A |
Formula : | C20H30BNO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LJHCQZRGLWDXOP-UHFFFAOYSA-N |
M.W : | 359.27 | Pubchem ID : | 59166267 |
Synonyms : |
|
Num. heavy atoms : | 26 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.65 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 103.82 |
TPSA : | 56.79 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.83 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.75 |
Log Po/w (WLOGP) : | 3.33 |
Log Po/w (MLOGP) : | 2.29 |
Log Po/w (SILICOS-IT) : | 2.83 |
Consensus Log Po/w : | 2.44 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.2 |
Solubility : | 0.0224 mg/ml ; 0.0000624 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.64 |
Solubility : | 0.00832 mg/ml ; 0.0000232 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.72 |
Solubility : | 0.000685 mg/ml ; 0.00000191 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.47 |
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 tetrakis(triphenylphosphine) palladium(0); caesium carbonate; In 1,4-dioxane; water; at 80.0℃; for 4.0h;Inert atmosphere; | Example 22 N-((1 R,2S)-1 -(3'-(1-aminocyclopropyl)-[1 ,1 '-biphenyl]-4-yl)-3-fluoro- 1-hydroxypropan-2-yl)-2,2-dichloroacetamide A mixture of tert-butyl (1-(3-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2- yl)phenyl)cyclopropyl)carbamate (241 mg, 0.672 mmol), 2,2-dichloro-1 -((4S,5R)- 4-(fluoromethyl)-5-(4-iodophenyl)-2,2-dimethyloxazolidin-3-yl)ethanone (250 mg, 0.56 mmol), CS2CO3 (365 mg, 1.12 mmol) in dioxane (4 mL) and water (1 mL) is bubbled with nitrogen gas for 2 minutes. Pd(PPh3)4 (64 mg, 0.056 mmol) is added and the resulting reaction mixture heated at 80C for 4 hours. Reaction is diluted with water (10 ml) and extracted with ethyl acetate (3x 10 mL). Combined organic solution is dried over Na2S04 and concentrated. Crude compound dissolved in DCM (3 mL) and stirred with TFA (0.6 mL) at room temperature for 1 hour. Reaction is diluted with toluene (10 mL) and concentrated. Crude compound is basified slowly using saturated aq. NaHC03, extracted with ethyl acetate (3x 30 mL) and combined extracts dried over Na2S04 and concentrated. Solid dissolved in DMF (2 mL) and purified using HPLC eluting from 5 to 95% water/acetonitrile to give the title compound (50 mg): 1 HNMR (400 MHz, MeOH- d4)8: 1 .33-1.39 (m, 2H), 1.40-1.47(m, 2H), 4.33-4.42 (m, 1.5 H), 4.44-4.51 (m, 0.5H) 4.56-4.63 (m, 0.5H), 4.68-4.75(m, 0.5H), 5.03 (d, 1 H, J= 4Hz), 6.31 (s, 1 H), 7.44-7.48 (m, 1 H), 7.50-5.55 9m, 3H), 7.63-7.68 (m, 3H), 7.75-7.78 (m, 1 H), m/z (CI) 41 1 [M+1]. |
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