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

• ChemBase ID: 569840
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: N1(C(=O)c2cc(c(cc2)O)OC)C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: COc1cc(ccc1O)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C18H23NO3/c1-22-17-8-13(6-7-16(17)20)18(21)19-9-14-11-2-3-12(5-4-11)15(14)10-19/h6-8,11-12,14-15,20H,2-5,9-10H2,1H3/t11-,12+,14-,15+
• InChIKey: UIPDMUMMXSRDHH-CUFDPUGPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.945978
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.481314
• LogD (pH = 7.4): 2.469376
• Log P: 2.4814684
• Molar Refractivity: 84.5529 cm^3
• Polarizability: 32.516853 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -3.81
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2