1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-(4-hydroxyphenyl)ethan-1-one

• ChemBase ID: 549090
• Molecular Formular: C18H23NO2
• Molecular Mass: 285.38072
• Monoisotopic Mass: 285.17287898
• SMILES: N1(C(=O)Cc2ccc(cc2)O)C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)Cc1ccc(cc1)O
• InChI: InChI=1S/C18H23NO2/c20-15-7-1-12(2-8-15)9-18(21)19-10-16-13-3-4-14(6-5-13)17(16)11-19/h1-2,7-8,13-14,16-17,20H,3-6,9-11H2/t13-,14+,16-,17+
• InChIKey: YSORHNXVSHEQKK-MDBPOYHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-2-(4-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-2-(4-hydroxyphenyl)ethanone
• Synonyms: 4-{2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-2-oxoethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.497339
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6192617
• LogD (pH = 7.4): 2.615868
• Log P: 2.6193051
• Molar Refractivity: 82.1411 cm^3
• Polarizability: 32.049324 Å^3
• Polar Surface Area: 40.54 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: 3.11
• LOG S: -3.36
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2