(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-(1H-imidazol-2-ylmethyl)-8-azabicyclo[3.2.1]octane

• ChemBase ID: 531221
• Molecular Formular: C18H22FN3
• Molecular Mass: 299.3857832
• Monoisotopic Mass: 299.17977594
• SMILES: N1([C@H]2C[C@H](c3cc(c(cc3)F)C)C[C@@H]1CC2)Cc1ncc[nH]1
• Canonical SMILES: Fc1ccc(cc1C)[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1ncc[nH]1
• InChI: InChI=1S/C18H22FN3/c1-12-8-13(2-5-17(12)19)14-9-15-3-4-16(10-14)22(15)11-18-20-6-7-21-18/h2,5-8,14-16H,3-4,9-11H2,1H3,(H,20,21)/t14-,15+,16-
• InChIKey: DYYISVZRLPARRW-MUJYYYPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-(1H-imidazol-2-ylmethyl)-8-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-(1H-imidazol-2-ylmethyl)-8-azabicyclo[3.2.1]octane
• Synonyms: (3-endo)-3-(4-fluoro-3-methylphenyl)-8-(1H-imidazol-2-ylmethyl)-8-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9988137
• LogD (pH = 7.4): 2.6294973
• Log P: 3.321983
• Molar Refractivity: 85.8071 cm^3
• Polarizability: 32.872894 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.89
• LOG S: -2.84
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3