6-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecane-4-carbonyl]pyridin-3-ol

• ChemBase ID: 567456
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: N1(C(=O)c2ncc(cc2)O)C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: Oc1ccc(nc1)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C16H20N2O2/c19-12-5-6-15(17-7-12)16(20)18-8-13-10-1-2-11(4-3-10)14(13)9-18/h5-7,10-11,13-14,19H,1-4,8-9H2/t10-,11+,13-,14+
• InChIKey: RNBLMZQVPXGCIR-WVKUQDAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]pyridin-3-ol
• IUPAC Traditional name: 6-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]pyridin-3-ol
• Synonyms: 6-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylcarbonyl]-3-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.823011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8052855
• LogD (pH = 7.4): 1.671447
• Log P: 1.8073176
• Molar Refractivity: 75.5608 cm^3
• Polarizability: 29.110268 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -3.1
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 1