benzyl N-[(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-phenylpropyl]carbamate

• ChemBase ID: 166080
• Molecular Formular: C36H53N5O3Si
• Molecular Mass: 631.92322
• Monoisotopic Mass: 631.39176711
• SMILES: C12N(C(CC(C1)n1c(nnc1CO[Si](C(C)(C)C)(C)C)C(C)C)CC2)CC[C@H](NC(=O)OCc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N[C@H](c1ccccc1)CCN1C2CCC1CC(C2)n1c(nnc1C(C)C)CO[Si](C(C)(C)C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C36H53N5O3Si/c1-26(2)34-39-38-33(25-44-45(6,7)36(3,4)5)41(34)31-22-29-18-19-30(23-31)40(29)21-20-32(28-16-12-9-13-17-28)37-35(42)43-24-27-14-10-8-11-15-27/h8-17,26,29-32H,18-25H2,1-7H3,(H,37,42)/t29?,30?,31?,32-/m0/s1
• InChIKey: IQQIWOROFFKIJZ-OWXMFSIZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(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-phenylpropyl]carbamate
• IUPAC Traditional name: benzyl N-[(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-phenylpropyl]carbamate
• Synonyms: N-Des-(4,4-difluorocyclohexanecarboxy)-N-carbobenzyloxy-3-tert-butyldimethylsilyloxymethyl Maraviroc

Database IDs

• PubChem SID: 162260213
• PubChem CID: 71315549

CALCULATED PROPERTIES

• Acid pKa: 14.011478
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.744047
• LogD (pH = 7.4): 4.3794446
• Log P: 6.2237
• Molar Refractivity: 178.8693 cm^3
• Polarizability: 71.394806 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Light Yellow Solid

DETAILS

Toronto Research Chemicals - D288575

Maraviroc (M193000) derivative.