bis(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl [(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl]phosphonate

• ChemBase ID: 280786
• Molecular Formular: C29H55N2O5P
• Molecular Mass: 542.731161
• Monoisotopic Mass: 542.3848595
• SMILES: P(=O)(O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)(O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)C[C@H](CN1CCN(C(=O)C)CC1)O
• Canonical SMILES: O[C@H](CP(=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C29H55N2O5P/c1-20(2)26-10-8-22(5)16-28(26)35-37(34,36-29-17-23(6)9-11-27(29)21(3)4)19-25(33)18-30-12-14-31(15-13-30)24(7)32/h20-23,25-29,33H,8-19H2,1-7H3/t22-,23-,25+,26+,27+,28-,29-/m1/s1
• InChIKey: WOJXCOPRZJDAKW-MHFHECCJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl [(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl]phosphonate
• IUPAC Traditional name: bis(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl (2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropylphosphonate
• Synonyms: bis[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl] [(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl]phosphonate

Database IDs

• MDL Number: MFCD09863809
• PubChem SID: 180666317
• PubChem CID: 43810860

CALCULATED PROPERTIES

• Acid pKa: 14.615474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0086613
• LogD (pH = 7.4): 4.414667
• Log P: 4.5787024
• Molar Refractivity: 148.9373 cm^3
• Polarizability: 59.980152 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.142

Product Information

• Purity: 95%