3-[(2R,3R,6R)-5-methyl-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 591130
• Molecular Formular: C16H22N2O
• Molecular Mass: 258.35868
• Monoisotopic Mass: 258.17321333
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)C)C1CCN2CC1)c1cc(O)ccc1
• Canonical SMILES: CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C16H22N2O/c1-17-10-14(12-3-2-4-13(19)9-12)16-15(17)11-5-7-18(16)8-6-11/h2-4,9,11,14-16,19H,5-8,10H2,1H3/t14-,15+,16+/m0/s1
• InChIKey: KDXMAZVYUPJESD-ARFHVFGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3R,6R)-5-methyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC Traditional name: 3-[(2R,3R,6R)-5-methyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• Synonyms: 3-[(3R*,3aR*,7aR*)-1-methyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.21589
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8453984
• LogD (pH = 7.4): -0.44773364
• Log P: 1.3491302
• Molar Refractivity: 77.0173 cm^3
• Polarizability: 30.146013 Å^3
• Polar Surface Area: 26.71 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: 1.44
• LOG S: -0.73
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 1