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

• ChemBase ID: 161849
• Molecular Formular: C29H39N5O
• Molecular Mass: 473.65286
• Monoisotopic Mass: 473.31546089
• SMILES: C12N(C(CC(C1)n1c(nnc1C)C(C)C)CC2)CC[C@H](N)c1ccc(cc1)OCc1ccccc1
• Canonical SMILES: N[C@H](c1ccc(cc1)OCc1ccccc1)CCN1C2CCC1CC(C2)n1c(C)nnc1C(C)C
• InChI: InChI=1S/C29H39N5O/c1-20(2)29-32-31-21(3)34(29)26-17-24-11-12-25(18-26)33(24)16-15-28(30)23-9-13-27(14-10-23)35-19-22-7-5-4-6-8-22/h4-10,13-14,20,24-26,28H,11-12,15-19,30H2,1-3H3/t24?,25?,26?,28-/m0/s1
• InChIKey: KVFFIPPYDYAULM-JOZVKIIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[4-(benzyloxy)phenyl]-3-{3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}propan-1-amine
• IUPAC Traditional name: (1S)-1-[4-(benzyloxy)phenyl]-3-[3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-amine
• Synonyms: (1S)-1-(4-Benzyloxyphenyl)-3-[(3-exo)-3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]propylamine; 4-Benzyloxyphenyl N-Des1-(4,4-difluorocyclohexanecarbonyl) Maraviroc

Database IDs

• PubChem SID: 162255984
• PubChem CID: 71313904

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1328855
• LogD (pH = 7.4): 0.2516082
• Log P: 3.7738075
• Molar Refractivity: 142.7148 cm^3
• Polarizability: 55.124508 Å^3
• Polar Surface Area: 69.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Sticky Yellow Oil

DETAILS

Toronto Research Chemicals - B287625

Maraviroc (M193000) derivative.