2-{3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]phenoxy}acetamide

• ChemBase ID: 709894
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: N1(C(=O)c2cc(OCC(=O)N)ccc2)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C18H22N2O3/c19-17(21)10-23-14-3-1-2-13(7-14)18(22)20-8-15-11-4-5-12(6-11)16(15)9-20/h1-3,7,11-12,15-16H,4-6,8-10H2,(H2,19,21)/t11-,12+,15-,16+
• InChIKey: AYSQRBLEIONLPI-HMEQZMJYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]phenoxy}acetamide
• IUPAC Traditional name: 2-{3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]phenoxy}acetamide
• Synonyms: 2-{3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]phenoxy}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112081
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0115057
• LogD (pH = 7.4): 1.0115058
• Log P: 1.0115058
• Molar Refractivity: 85.8778 cm^3
• Polarizability: 33.13154 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.47
• LOG S: -2.75
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4