1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(2-ethoxyphenyl)ethan-1-one

• ChemBase ID: 533681
• Molecular Formular: C19H25NO2
• Molecular Mass: 299.4073
• Monoisotopic Mass: 299.18852905
• SMILES: N1(C(=O)Cc2c(OCC)cccc2)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: CCOc1ccccc1CC(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C19H25NO2/c1-2-22-18-6-4-3-5-15(18)10-19(21)20-11-16-13-7-8-14(9-13)17(16)12-20/h3-6,13-14,16-17H,2,7-12H2,1H3/t13-,14+,16-,17+
• InChIKey: PEBBHOIVLJSXIL-MDBPOYHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-(2-ethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-(2-ethoxyphenyl)ethanone
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(2-ethoxyphenyl)acetyl]-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6774385
• LogD (pH = 7.4): 2.6774385
• Log P: 2.6774385
• Molar Refractivity: 86.771 cm^3
• Polarizability: 33.964252 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.73
• LOG S: -4.57
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4