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CAS No. : | 847728-91-0 | MDL No. : | MFCD11505983 |
Formula : | C10H14ClNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XOTRLVYRAWIVLC-FJXQXJEOSA-N |
M.W : | 215.68 | Pubchem ID : | 57462942 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 57.17 |
TPSA : | 52.32 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.91 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.4 |
Log Po/w (WLOGP) : | 1.97 |
Log Po/w (MLOGP) : | 1.96 |
Log Po/w (SILICOS-IT) : | 1.5 |
Consensus Log Po/w : | 1.57 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.81 |
Solubility : | 0.335 mg/ml ; 0.00155 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.14 |
Solubility : | 0.156 mg/ml ; 0.000724 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.55 |
Solubility : | 0.609 mg/ml ; 0.00282 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.74 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
300 mg | Stage #1: (2R)-1-(tert-butoxycarbonyl)-4-oxopiperidine-2-carboxylic acid With 6-chloro-3-((dimethylamino)(dimethyliminio)methyl)-1H-benzo[d][1,2,3]triazol-3-ium-1-olatehexafluorophosphate(V); N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide for 0.5h; Stage #2: methyl (S)-4-(1-aminoethyl)benzoate hydrochloride In N,N-dimethyl-formamide at 20℃; for 1h; | 60 General procedure: To a solution of selected acid (1 eq) in DMF, HCTU (1.1 eq) and DIPEA (2.5 eq) were added in sequence and the resulting mixture was stirred 30 min before adding the selected amine (1.1 eq). The mixture was left stirring at RT for 1-18 hrs then the reaction mixture was partitioned between EtOAc and H2O and the organic phase was separated. The aqueous phase was washed with EtOAc. All the collected organic phases were washed with NaCl sat. sol., dried over Na2SO4 and the solvent was removed under reduced pressure. The residue was purified on SPE-Si cartridge or Biotage SNAP-Si column eluting with a mixture of DCM/EtOAc from 100:0 to 95:5 affording the title amide compound. The title compound (D58) (250 mg) was prepared according to the general procedure for amides preparation (Method C) starting from 1-(tert-butoxycarbonyl)-4,4-dimethylpiperidine-2-carboxylic acid (320 mg; described in J. Med. Chem. 1997, 40, 2491-2501) and methyl 4-(1-aminocyclopropyl)benzoate hydrochloride (312 mg). Reaction time: 18 hrsMS: (ES/+) m/z: 431.4 [MH+] C24H34N2O5 requires 430.251H NMR (400 MHz, CHCl3-d) δ (ppm): 7.96 (d, J=8.2 Hz, 2H), 7.32-7.29 (m, 2H), 6.82-6.59 (m, 1H), 4.65 (d, J=4.4 Hz, 1H), 4.02 (br. s., 1H), 3.92 (s, 3H), 3.00 (d, J=10.6 Hz, 1H), 2.18 (d, J=12.9 Hz, 1H), 1.50 (s, 9H), 1.43-1.29 (m, 7H), 0.96 (s, 3H), 0.84 (s, 3H). |
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