Libraries on Oxetane δ-Amino Acid Scaffolds: Syntheses and Evaluation of Physicochemical and Metabolic Properties

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• Lipophilicity was calculated with the ClogP v4.94 (BioByte Corp., Claremont, CA, USA, http://www.biobyte.com)
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• Calculated with Moloc (Gerber Molecular Design, Amden, Switzerland, http://www.moloc.ch)
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• Prediction of PAMPA Pe values with an in-house–developed in silico tool
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• pKa was calculated with pKalc Version 3.2 (CompuDrug, http://www.compudrug.com)
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• Unit cell parameters: a 5.0707(10) b 12.099(2) c 31.267(6) beta 93.63(3), space group P21. The crystal structure has been deposited at the Cambridge Crystallographic Data Centre and was allocated the deposition number CCDC 779742. The supplementary crystallographic data for this paper can be obtained free of charge via www.ccdc.cam.ac.uk/data_request/cif, by e-mailing [email protected], or by contacting The Cambridge Crystallographic Data Centre, 12, Union Road, Cambridge CB2 1EZ, UK; fax: +44 1223 336033
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• Unit cell parameters: a 12.407(3) b 7.1492(14) c 19.660(4) beta 97.18(3), space group P21. The crystal structure has been deposited at the Cambridge Crystallographic Data Centre and was allocated the deposition number CCDC 779741
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• Unit cell parameters: a 6.2334(2) b 6.6312(2) c 19.2027(5) beta 91.549(2), space group P21. The crystal structure has been deposited at the Cambridge Crystallographic Data Centre and was allocated the deposition number CCDC 779743
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