3-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-ylmethyl]phenol

• ChemBase ID: 709915
• Molecular Formular: C17H23NO
• Molecular Mass: 257.37062
• Monoisotopic Mass: 257.17796436
• SMILES: N1(C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C17H23NO/c19-15-3-1-2-12(8-15)9-18-10-16-13-4-5-14(7-6-13)17(16)11-18/h1-3,8,13-14,16-17,19H,4-7,9-11H2/t13-,14+,16-,17+
• InChIKey: LIGASLHGXYXZEQ-MDBPOYHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-ylmethyl]phenol
• IUPAC Traditional name: 3-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-ylmethyl]phenol
• Synonyms: 3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylmethyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.173328
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16158365
• LogD (pH = 7.4): 0.8607957
• Log P: 2.3484886
• Molar Refractivity: 77.7606 cm^3
• Polarizability: 30.546318 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: 3.42
• LOG S: -2.41
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2