(1R,5S,8S)-3-[(4-chloro-3-fluorophenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase ID: 362332
• Molecular Formular: C14H17ClFNO
• Molecular Mass: 269.7422832
• Monoisotopic Mass: 269.09827007
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)O)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C14H17ClFNO/c15-12-4-1-9(5-13(12)16)6-17-7-10-2-3-11(8-17)14(10)18/h1,4-5,10-11,14,18H,2-3,6-8H2/t10-,11+,14+
• InChIKey: LHIYHIVXWHZFFA-YABSGUDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-3-[(4-chloro-3-fluorophenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC Traditional name: (1R,5S,8S)-3-[(4-chloro-3-fluorophenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
• Synonyms: (8-syn)-3-(4-chloro-3-fluorobenzyl)-3-azabicyclo[3.2.1]octan-8-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615686
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.50127023
• LogD (pH = 7.4): 2.1308372
• Log P: 2.47437
• Molar Refractivity: 70.3768 cm^3
• Polarizability: 27.319014 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.08
• LOG S: -1.94
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2