benzyl N-[(1S)-3-{3-[3-(hydroxymethyl)-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-phenylpropyl]carbamate

• ChemBase ID: 166077
• Molecular Formular: C30H39N5O3
• Molecular Mass: 517.66236
• Monoisotopic Mass: 517.30529013
• SMILES: C12N(C(CC(C1)n1c(nnc1CO)C(C)C)CC2)CC[C@H](NC(=O)OCc1ccccc1)c1ccccc1
• Canonical SMILES: OCc1nnc(n1C1CC2CCC(C1)N2CC[C@@H](c1ccccc1)NC(=O)OCc1ccccc1)C(C)C
• InChI: InChI=1S/C30H39N5O3/c1-21(2)29-33-32-28(19-36)35(29)26-17-24-13-14-25(18-26)34(24)16-15-27(23-11-7-4-8-12-23)31-30(37)38-20-22-9-5-3-6-10-22/h3-12,21,24-27,36H,13-20H2,1-2H3,(H,31,37)/t24?,25?,26?,27-/m0/s1
• InChIKey: MKWWGVJJZRTVOC-GVHAAITQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1S)-3-{3-[3-(hydroxymethyl)-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-(hydroxymethyl)-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-hydroxymethyl Maraviroc

Database IDs

• PubChem SID: 162260210
• PubChem CID: 71315546

CALCULATED PROPERTIES

• Acid pKa: 13.6111145
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.24787419
• LogD (pH = 7.4): 1.7133915
• Log P: 3.5523684
• Molar Refractivity: 149.0212 cm^3
• Polarizability: 57.33751 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - D288560

Maraviroc (M193000) derivative.