tert-butyl N-[(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}propyl]carbamate

• ChemBase ID: 163485
• Molecular Formular: C34H47N5O3
• Molecular Mass: 573.76868
• Monoisotopic Mass: 573.36789039
• SMILES: C12N(C(CC(C1)n1c(nnc1C)C(C)C)CC2)CC[C@H](NC(=O)OC(C)(C)C)c1ccc(cc1)OCc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](c1ccc(cc1)OCc1ccccc1)CCN1C2CCC1CC(C2)n1c(C)nnc1C(C)C
• InChI: InChI=1S/C34H47N5O3/c1-23(2)32-37-36-24(3)39(32)29-20-27-14-15-28(21-29)38(27)19-18-31(35-33(40)42-34(4,5)6)26-12-16-30(17-13-26)41-22-25-10-8-7-9-11-25/h7-13,16-17,23,27-29,31H,14-15,18-22H2,1-6H3,(H,35,40)/t27?,28?,29?,31-/m0/s1
• InChIKey: VIFVRAVPSWGQGA-RVJCLXCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(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}propyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(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]propyl]carbamate
• Synonyms: N-Des1-(4,4-difluorocyclohexanecarbonyl) N-tert-Butyloxycarbonyl 4-Benzyloxyphenyl Maraviroc; (1S)-N-tert-Butyloxycarbonyl-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

Database IDs

• PubChem SID: 162257620
• PubChem CID: 71314455

CALCULATED PROPERTIES

• Acid pKa: 13.9394865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9661789
• LogD (pH = 7.4): 3.4430387
• Log P: 5.265905
• Molar Refractivity: 167.5878 cm^3
• Polarizability: 64.68589 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Light Yellow Solid

DETAILS

Toronto Research Chemicals - B693620

Maraviroc (M193000) derivative.