(1R,2R,6S,7S)-4-[(3-fluoropyridin-2-yl)methyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 438570
• Molecular Formular: C14H17FN2O
• Molecular Mass: 248.2959832
• Monoisotopic Mass: 248.13249139
• SMILES: [C@@H]12[C@@H]([C@@H]3O[C@H]1CC3)CN(C2)Cc1ncccc1F
• Canonical SMILES: Fc1cccnc1CN1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C14H17FN2O/c15-11-2-1-5-16-12(11)8-17-6-9-10(7-17)14-4-3-13(9)18-14/h1-2,5,9-10,13-14H,3-4,6-8H2/t9-,10+,13+,14-
• InChIKey: QXAVAJWGORSZOP-DHPDLVEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-[(3-fluoropyridin-2-yl)methyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-[(3-fluoropyridin-2-yl)methyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(3-fluoro-2-pyridinyl)methyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1657269
• LogD (pH = 7.4): 0.519993
• Log P: 0.9536785
• Molar Refractivity: 65.6533 cm^3
• Polarizability: 25.704798 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.93
• LOG S: -1.65
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 2