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CAS No. : | 143979-15-1 | MDL No. : | MFCD01321013 |
Formula : | C22H40N2O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VMCGMPITVQIMGK-ZLTKDMPESA-N |
M.W : | 396.56 | Pubchem ID : | 2755982 |
Synonyms : |
|
Num. heavy atoms : | 28 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.82 |
Num. rotatable bonds : | 9 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 114.37 |
TPSA : | 87.66 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.73 cm/s |
Log Po/w (iLOGP) : | 3.99 |
Log Po/w (XLOGP3) : | 2.8 |
Log Po/w (WLOGP) : | 4.78 |
Log Po/w (MLOGP) : | 2.82 |
Log Po/w (SILICOS-IT) : | 2.99 |
Consensus Log Po/w : | 3.48 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.47 |
Solubility : | 0.135 mg/ml ; 0.00034 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.3 |
Solubility : | 0.02 mg/ml ; 0.0000504 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -2.8 |
Solubility : | 0.623 mg/ml ; 0.00157 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 4.25 |
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 hydrogenchloride; In water; at 0℃; | An ice-cold solution of N- Boc L-allylglycine»dicyclohexylamine salt (Fluka) (1.61 g, 4.05 mmol) in 0.1 Nu HCl (100 mL) was extracted with ice-cold EtOAc (3 x 50 mL) and the combined extracts were dried (Na2SO4) and taken to dryness to yield the free amine as a syrup (898 mg). To a solution of this syrup in anhydrous DMF (9 mL) was added l-hydroxybenzotriazole»H2O (HOBt) (601 mg, 4.46 mmol) and 1,3-diisopropylcarbodiimide (DIPCDI) (696 muL, 4.46 mmol) and after 5 minutes, (1-naphthyl) methylamine (653 muL, 4.46 mmol) and the resulting mixture was stirred at room temperature overnight. The mixture was taken to dryness under high vacuum at 50 C and the resulting syrup was dissolved in EtOAc and purified by silica gel flash chromatography (hexanes in EtOAc) to yield product 5a as cream-colored crystals (1.15 g, 80% yield). H NMR (CDCl3) delta 1.31 (s, 9 H), 2.44 - 2.53 (m, 2 H), 4.08 - 4.16 (m, 1 H), 4.81 - 4.94 (m, 2 H), 5.04 - 5.12 (m, 2 H), 5.64 - 5.78 (m, 1 H), 6.32 - 6.38 (br m, 1 H), 7.39 (dd, J= 7.0 and 10.7 Hz, 1 H), 7.46 (dd, J= 1.5 and 6.8 Hz, 1 H), 7.49 (dd, J= 1.3 and 2.1 Hz, 1 H), 7.59 (dd, J= 1.6 and 7.8 Hz, 1 H), 7.77 - 7.80 (br-m, 1 H), 7.83 - 7.86 (br-m, 1 H), 7.94 (br-d, J= 8.0 Hz, 1 H). FAMBS m/z 355.2 (MH+). |
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