2-hydroxy-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase ID: 534723
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)CO
• Canonical SMILES: OCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C17H22N2O2/c20-11-15(21)19-10-14(12-4-2-1-3-5-12)17-16(19)13-6-8-18(17)9-7-13/h1-5,13-14,16-17,20H,6-11H2/t14-,16+,17+/m0/s1
• InChIKey: UFGSEVABLQPKLN-USXIJHARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC Traditional name: 2-hydroxy-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• Synonyms: 2-oxo-2-[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.630972
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1932309
• LogD (pH = 7.4): -0.4222774
• Log P: 0.5367942
• Molar Refractivity: 81.0098 cm^3
• Polarizability: 31.750946 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.45
• LOG S: -2.53
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2