(1S)-3-[(1R,3S,5S)-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]octan-8-yl]-1-phenylpropan-1-amine

• ChemBase ID: 171934
• Molecular Formular: C22H33N5
• Molecular Mass: 367.53092
• Monoisotopic Mass: 367.27359608
• SMILES: [C@@H]12N([C@@H](C[C@H](C1)n1c(nnc1C)C(C)C)CC2)CC[C@@H](c1ccccc1)N
• Canonical SMILES: N[C@H](c1ccccc1)CCN1[C@@H]2CC[C@H]1C[C@@H](C2)n1c(C)nnc1C(C)C
• InChI: InChI=1S/C22H33N5/c1-15(2)22-25-24-16(3)27(22)20-13-18-9-10-19(14-20)26(18)12-11-21(23)17-7-5-4-6-8-17/h4-8,15,18-21H,9-14,23H2,1-3H3/t18-,19+,20-,21-/m0/s1
• InChIKey: QOFZYOSOELDKMC-WOZUAGRISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-3-[(1R,3S,5S)-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]octan-8-yl]-1-phenylpropan-1-amine
• IUPAC Traditional name: (1S)-3-[(1R,3S,5S)-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]octan-8-yl]-1-phenylpropan-1-amine
• Synonyms: (αS,3-exo)-3-[3-Methyl-5-(1-methylethyl-d6)-4H-1,2,4-triazol-4-yl]-α-phenyl-8-azabicyclo[3.2.1]octane-8-propanamine; (αS,1α,3-exo,3β,5α)-3-[3-Methyl-5-(1-methylethyl-d6)-4H-1,2,4-triazol-4-yl]-α-phenyl-8-azabicyclo[3.2.1]octane-8-propanamine; (1S)-3-[3-((3-Isopropyl-d6)-5-methyl-4H-1,2,4-triazol-4-yl)-exo-8-azabicyclo[3.2.1]oct-8-yl]-1-phenyl-1-propanamine

Database IDs

• PubChem SID: 164227844
• PubChem CID: 71749619

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7366612
• LogD (pH = 7.4): -1.3815303
• Log P: 2.2070057
• Molar Refractivity: 111.639 cm^3
• Polarizability: 43.01182 Å^3
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Solid (Gum)