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CAS No. : | 1243474-66-9 | MDL No. : | MFCD15071705 |
Formula : | C17H25ClN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UEJKMPOEGKDSEK-UHFFFAOYSA-N |
M.W : | 324.85 | Pubchem ID : | 70701197 |
Synonyms : |
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.59 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 98.05 |
TPSA : | 41.57 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.9 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.36 |
Log Po/w (WLOGP) : | 3.1 |
Log Po/w (MLOGP) : | 2.93 |
Log Po/w (SILICOS-IT) : | 2.49 |
Consensus Log Po/w : | 2.38 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.97 |
Solubility : | 0.0344 mg/ml ; 0.000106 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.91 |
Solubility : | 0.0399 mg/ml ; 0.000123 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.33 |
Solubility : | 0.0153 mg/ml ; 0.000047 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.19 |
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 hydrogencarbonate; triethylamine; In tert-Amyl alcohol; at 48.0℃; for 18.0h; | Example 154 2-M .2-Dihvdro-i 'H-spiro?ndole-3,4'-piperidin1-1 '-yl)pyridin-4-amine(a) Tert-butyl r-(4-aminopyridin-2-yl)spirorindole-3,4'-piperidine1-1 (2H)-carboxylateTert-butyl spiro[indole-3,4'-piperidine]-1(2H)-carboxylate. HCI (1g, 3.1 mmol) [described in WO2004/028459, example 21 , compound xxii], 2-chloro-4-nitropyridine N-oxide (538mg, 2.94mmol), sodium hydrogen carbonate (310mg, 3.72mmol) and triethylamine (0.472ml, 3.4mmol) were combined in 2-methyl-2-butanol (15ml) and the reaction mixture heated at 480C for 18 hours. After this time ammonium formate (1.16g, 18.6mmol) and palladium hydroxide (100mg) were added and the reaction mixture heated for a further 2 hours at 650C. This was repeated until complete reduction was seen. The reaction mixture was filtered through Arbocel and the combined filtrates concentrated in vacuo. The crude product was purified by column chromatography on silica gel using dichloromethane: methanol: 0.880 ammonia (90:10:1) as eluent to afford the title compound as a beige foam (1.1g, 2.89mmol,1H-NMR (CDCI3, 400MHz): delta 1.6 (s, 10H), 1.8 (m, 2H), 2.0 (m, 2H), 2.9 (m, 2H), 3.9 (bs, 2H), 4.1 (bs, 1 H), 4.2 (m, 2H), 5.9 (s, 1 H), 6.05 (d, 1 H), 7.0 (t, 1 H), 7.1 (d, 1 H), 7.2 (t, 1 H), 7.9 (d, 1 H). LRMS m/z (APCI) 381 [MH]+. |
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