(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl bis[(R)-(benzylamino)(phenyl)methyl]phosphinate

• ChemBase ID: 280818
• Molecular Formular: C38H47N2O2P
• Molecular Mass: 594.765741
• Monoisotopic Mass: 594.33751538
• SMILES: P(=O)([C@@H](NCc1ccccc1)c1ccccc1)([C@@H](NCc1ccccc1)c1ccccc1)O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C
• Canonical SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OP(=O)([C@H](c1ccccc1)NCc1ccccc1)[C@H](c1ccccc1)NCc1ccccc1)C(C)C
• InChI: InChI=1S/C38H47N2O2P/c1-29(2)35-25-24-30(3)26-36(35)42-43(41,37(33-20-12-6-13-21-33)39-27-31-16-8-4-9-17-31)38(34-22-14-7-15-23-34)40-28-32-18-10-5-11-19-32/h4-23,29-30,35-40H,24-28H2,1-3H3/t30-,35+,36-,37-,38-/m1/s1
• InChIKey: RAPFOZGIGRNWEG-ZKMWXLEHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl bis[(R)-(benzylamino)(phenyl)methyl]phosphinate
• IUPAC Traditional name: (1R,2S,5R)-2-isopropyl-5-methylcyclohexyl bis(R)-(benzylamino)(phenyl)methylphosphinate
• Synonyms: (1R,2S,5R)-2-isopropyl-5-methylcyclohexyl bis[(R)-(benzylamino)(phenyl)methyl]phosphinate

Database IDs

• MDL Number: MFCD09863829
• PubChem SID: 180666349
• PubChem CID: 43810865

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.977713
• LogD (pH = 7.4): 9.299741
• Log P: 10.0799
• Molar Refractivity: 177.8284 cm^3
• Polarizability: 71.269714 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 9.038

Product Information

• Purity: 95%