2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecane-4-carbonyl]phenol

• ChemBase ID: 540732
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: N1(C(=O)c2c(O)cccc2)C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• Canonical SMILES: Oc1ccccc1C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C17H21NO2/c19-16-4-2-1-3-13(16)17(20)18-9-14-11-5-6-12(8-7-11)15(14)10-18/h1-4,11-12,14-15,19H,5-10H2/t11-,12+,14-,15+
• InChIKey: FHRBQSGHGYKUNI-CUFDPUGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]phenol
• IUPAC Traditional name: 2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]phenol
• Synonyms: 2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylcarbonyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.175739
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.288231
• LogD (pH = 7.4): 3.22237
• Log P: 3.2891397
• Molar Refractivity: 78.0897 cm^3
• Polarizability: 29.993296 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.84
• LOG S: -3.02
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1