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

• ChemBase ID: 672511
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: N1(C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1)C(=O)COc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)COc1ccccc1
• InChI: InChI=1S/C17H21NO2/c19-17(11-20-14-4-2-1-3-5-14)18-9-15-12-6-7-13(8-12)16(15)10-18/h1-5,12-13,15-16H,6-11H2/t12-,13+,15-,16+
• InChIKey: ZXSCASNZUOQJJG-SDSIWUNFSA-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-phenoxyethan-1-one
• IUPAC Traditional name: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-phenoxyethanone
• Synonyms: (1R*,2R*,6S*,7S*)-4-(phenoxyacetyl)-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.581207
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1608655
• LogD (pH = 7.4): 2.1608655
• Log P: 2.1608655
• Molar Refractivity: 76.7994 cm^3
• Polarizability: 30.28262 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.91
• LOG S: -3.67
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3