N-{4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecane-4-carbonyl]-3-hydroxyphenyl}acetamide

• ChemBase ID: 331905
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: N1(C(=O)c2c(cc(NC(=O)C)cc2)O)C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)O)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C19H24N2O3/c1-11(22)20-14-6-7-15(18(23)8-14)19(24)21-9-16-12-2-3-13(5-4-12)17(16)10-21/h6-8,12-13,16-17,23H,2-5,9-10H2,1H3,(H,20,22)/t12-,13+,16-,17+
• InChIKey: KLHJIYLMZIEYLF-AZQPONJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]-3-hydroxyphenyl}acetamide
• IUPAC Traditional name: N-{4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]-3-hydroxyphenyl}acetamide
• Synonyms: N-{4-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylcarbonyl]-3-hydroxyphenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8657475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5249972
• LogD (pH = 7.4): 2.40016
• Log P: 2.5268502
• Molar Refractivity: 92.9527 cm^3
• Polarizability: 34.88778 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.52
• LOG S: -3.75
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2