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

• ChemBase ID: 740655
• Molecular Formular: C20H23FN2
• Molecular Mass: 310.4084232
• Monoisotopic Mass: 310.18452697
• SMILES: N1([C@H]2C[C@H](c3cc(c(cc3)F)C)C[C@@H]1CC2)Cc1ncccc1
• Canonical SMILES: Fc1ccc(cc1C)[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccccn1
• InChI: InChI=1S/C20H23FN2/c1-14-10-15(5-8-20(14)21)16-11-18-6-7-19(12-16)23(18)13-17-4-2-3-9-22-17/h2-5,8-10,16,18-19H,6-7,11-13H2,1H3/t16-,18+,19-
• InChIKey: UTAYGULOSGZVPU-GGPHIMKMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.349881
• LogD (pH = 7.4): 3.099398
• Log P: 4.2310863
• Molar Refractivity: 90.8462 cm^3
• Polarizability: 35.163918 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.28
• LOG S: -1.96
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3