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

• ChemBase ID: 612710
• Molecular Formular: C19H25NO2
• Molecular Mass: 299.4073
• Monoisotopic Mass: 299.18852905
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C19H25NO2/c21-12-14-3-1-13(2-4-14)9-19(22)20-10-17-15-5-6-16(8-7-15)18(17)11-20/h1-4,15-18,21H,5-12H2/t15-,16+,17-,18+
• InChIKey: DTTWDEMFQQIMPR-USTZCAOPSA-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-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• Synonyms: (4-{2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-2-oxoethyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.00748
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1555207
• LogD (pH = 7.4): 2.1555207
• Log P: 2.1555207
• Molar Refractivity: 86.9761 cm^3
• Polarizability: 33.901424 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.66
• LOG S: -3.65
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3