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CAS No. : | 191111-27-0 | MDL No. : | MFCD13190094 |
Formula : | C13H21NO5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CANDWIFYKYTEKB-UHFFFAOYSA-N |
M.W : | 271.31 | Pubchem ID : | 57190358 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.77 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 68.53 |
TPSA : | 81.7 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.33 cm/s |
Log Po/w (iLOGP) : | 2.37 |
Log Po/w (XLOGP3) : | 0.88 |
Log Po/w (WLOGP) : | 1.57 |
Log Po/w (MLOGP) : | 0.67 |
Log Po/w (SILICOS-IT) : | 1.49 |
Consensus Log Po/w : | 1.39 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.68 |
Solubility : | 5.66 mg/ml ; 0.0209 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.18 |
Solubility : | 1.79 mg/ml ; 0.00661 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.45 |
Solubility : | 0.956 mg/ml ; 0.00352 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.69 |
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 |
---|---|---|
91.6% | With 4-methylmorpholine N-oxide In dichloromethane; acetonitrile at 20℃; for 1 h; Molecular sieve | Tetrapropyl ammonium perruthenate (26 mg, 0.075 mmol) was added in one portion to a stirring mixture of alcohols (23) (410 mg, 1.5 mmol), N-methyl-morpholine N-oxide (264 mg, 2.25 mmol) and 750 mg 4A molecular sieves in 15 ml of 10percent acetonitrile in dichloromethane under argon. The reaction was stirred at rt for 1 hr then the solvent was removed under reduced pressure. The resulting residue was taken into dichloromethane and purified with silica gel column chromatography (30percent ethyl acetate in hexane). The ketone (24), 372 mg (91.6percent), was obtained as a white solid. 1H NMR (CD3OD) δ: 1.43 [9H, s, -C(CH3)3], 2.32-2.42 (8H, m, 4.x.-CH2-), 3.74 (3H, s, COCH3), 5.04 (1H, br, NH). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1.01 g | at 20℃; | To an ice cooled solution of 1 -((tert-butoxycarbonyl)amino)-4- oxocyclohexanecarboxylic acid (988 mg, 3.72 mmol) in methanol (15 mL) was added 2 M Trimethylsilyldiazomethane in hexanes (7.45 mL, 14.90 mmol) dropwise until the solution became light yellow. Stirred it at rt overnight. Removed the volatiles in vacuo. The residue (1.2 g) was purified by FCC (90 g silica gel cartridge), eluted with gradient 20percent~50percent EtOAc-Hexanes to afford Cap W-18 Step A (1.01 g) as white solid. 1H NMR (400MHz, CDC13) δ 4.93 (s, 1H), 3.84 - 3.73 (m, 3H), 2.59 - 2.19 (m, 8H), 1.56 - 1.39 (m, 9H) |
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