(1R,3S,5S)-8-benzyl-3-{3-methyl-5-[(1,1,1,3,3,3-2H6)propan-2-yl]-4H-1,2,4-triazol-4-yl}-8-azabicyclo[3.2.1]octane

• ChemBase ID: 161634
• Molecular Formular: C20H28N4
• Molecular Mass: 324.46312
• Monoisotopic Mass: 324.23139692
• SMILES: [C@@H]12N([C@@H](C[C@H](C1)n1c(nnc1C)C(C)C)CC2)Cc1ccccc1
• Canonical SMILES: Cc1nnc(n1[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)C(C)C
• InChI: InChI=1S/C20H28N4/c1-14(2)20-22-21-15(3)24(20)19-11-17-9-10-18(12-19)23(17)13-16-7-5-4-6-8-16/h4-8,14,17-19H,9-13H2,1-3H3/t17-,18+,19-
• InChIKey: YHGHRIAZABSSGB-REPLKXPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8-benzyl-3-{3-methyl-5-[(1,1,1,3,3,3-^2H₆)propan-2-yl]-4H-1,2,4-triazol-4-yl}-8-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,3S,5S)-8-benzyl-3-{3-methyl-5-[(1,1,1,3,3,3-^2H₆)propan-2-yl]-1,2,4-triazol-4-yl}-8-azabicyclo[3.2.1]octane
• Synonyms: 3-[3-Methyl-5-(1-methylethyl-d6)-4H-1,2,4-triazol-4-yl]-8-(phenylmethyl)-(3-exo)-8-azabicyclo[3.2.1]octane; 8-Benzyl-3-(3-(isopropyl-d6)-5-methyl-4H-1,2,4-triazol-4-yl)-exo-8-azabicyclo[3.2.1]octane

Database IDs

• PubChem SID: 162255769
• PubChem CID: 71313850

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.44396356
• LogD (pH = 7.4): 0.98301506
• Log P: 2.8842626
• Molar Refractivity: 99.1536 cm^3
• Polarizability: 37.798794 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane