(1R,5S,8R)-3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase ID: 690374
• Molecular Formular: C16H20FNO
• Molecular Mass: 261.3345032
• Monoisotopic Mass: 261.15289249
• SMILES: [C@@H]12[C@H]([C@@H](CN(C1)C/C=C/c1ccc(F)cc1)CC2)O
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C16H20FNO/c17-15-7-3-12(4-8-15)2-1-9-18-10-13-5-6-14(11-18)16(13)19/h1-4,7-8,13-14,16,19H,5-6,9-11H2/b2-1+/t13-,14+,16+
• InChIKey: DOGUZJJWIDZUMQ-QWEWQFGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R)-3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC Traditional name: (1R,5S,8R)-3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-azabicyclo[3.2.1]octan-8-ol
• Synonyms: (8-syn)-3-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-azabicyclo[3.2.1]octan-8-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.43235683
• LogD (pH = 7.4): 1.3103429
• Log P: 2.480241
• Molar Refractivity: 75.8906 cm^3
• Polarizability: 28.910986 Å^3
• Polar Surface Area: 23.47 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: 2.06
• LOG S: -1.86
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3