(1R,5S,8R)-3-({3-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase ID: 605620
• Molecular Formular: C21H23ClFNO2
• Molecular Mass: 375.8642232
• Monoisotopic Mass: 375.14013488
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)O)Cc1cc(OCc2c(F)cccc2Cl)ccc1
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cccc(c1)OCc1c(F)cccc1Cl
• InChI: InChI=1S/C21H23ClFNO2/c22-19-5-2-6-20(23)18(19)13-26-17-4-1-3-14(9-17)10-24-11-15-7-8-16(12-24)21(15)25/h1-6,9,15-16,21,25H,7-8,10-13H2/t15-,16+,21+
• InChIKey: UOQNMPAUUQRKCI-JIPZTSHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R)-3-({3-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC Traditional name: (1R,5S,8R)-3-({3-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)-3-azabicyclo[3.2.1]octan-8-ol
• Synonyms: (8-syn)-3-{3-[(2-chloro-6-fluorobenzyl)oxy]benzyl}-3-azabicyclo[3.2.1]octan-8-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9852205
• LogD (pH = 7.4): 2.6767569
• Log P: 4.041172
• Molar Refractivity: 101.4526 cm^3
• Polarizability: 39.38711 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.1
• LOG S: -3.58
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5