(1S)-3-[3-(3-{[(tert-butyldimethylsilyl)oxy]methyl}-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine

• ChemBase ID: 166079
• Molecular Formular: C28H47N5OSi
• Molecular Mass: 497.79118
• Monoisotopic Mass: 497.35498768
• SMILES: C12N(C(CC(C1)n1c(nnc1CO[Si](C(C)(C)C)(C)C)C(C)C)CC2)CC[C@H](N)c1ccccc1
• Canonical SMILES: N[C@H](c1ccccc1)CCN1C2CCC1CC(C2)n1c(nnc1C(C)C)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C28H47N5OSi/c1-20(2)27-31-30-26(19-34-35(6,7)28(3,4)5)33(27)24-17-22-13-14-23(18-24)32(22)16-15-25(29)21-11-9-8-10-12-21/h8-12,20,22-25H,13-19,29H2,1-7H3/t22?,23?,24?,25-/m0/s1
• InChIKey: VWTBEKFRQZYVLR-DGGBHQDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-3-[3-(3-{[(tert-butyldimethylsilyl)oxy]methyl}-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine
• IUPAC Traditional name: (1S)-3-[3-(3-{[(tert-butyldimethylsilyl)oxy]methyl}-5-isopropyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine
• Synonyms: N-Des-(4,4-difluorocyclohexanecarboxy)-3-tert-butyldimethylsilyloxymethyl Maraviroc

Database IDs

• PubChem SID: 162260212
• PubChem CID: 71315548

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3457327
• LogD (pH = 7.4): 0.38654417
• Log P: 3.9952
• Molar Refractivity: 143.1893 cm^3
• Polarizability: 57.755074 Å^3
• Polar Surface Area: 69.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Sticky Oil

DETAILS

Toronto Research Chemicals - D288570

Maraviroc (M193000) derivative.