(1S,5R)-6-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase ID: 584888
• Molecular Formular: C20H25FN4O
• Molecular Mass: 356.4371032
• Monoisotopic Mass: 356.20123966
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)nnn(c1)Cc1c(F)cccc1
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN4O/c1-19(2)8-15-9-20(3,12-19)13-25(15)18(26)17-11-24(23-22-17)10-14-6-4-5-7-16(14)21/h4-7,11,15H,8-10,12-13H2,1-3H3/t15-,20-/m1/s1
• InChIKey: WLEWRRSYKXNHJP-FOIQADDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1S,5R)-6-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• Synonyms: (1S*,5R*)-6-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7824566
• LogD (pH = 7.4): 3.7824566
• Log P: 3.7824566
• Molar Refractivity: 109.2222 cm^3
• Polarizability: 37.094597 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.37
• LOG S: -4.67
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3