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

• ChemBase ID: 530844
• Molecular Formular: C22H24F2N2O
• Molecular Mass: 370.4355664
• Monoisotopic Mass: 370.18566984
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)Cc1cc(O)ccc1)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: Oc1cccc(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C22H24F2N2O/c23-19-6-2-5-17(20(19)24)18-13-26(12-14-3-1-4-16(27)11-14)21-15-7-9-25(10-8-15)22(18)21/h1-6,11,15,18,21-22,27H,7-10,12-13H2/t18-,21+,22+/m0/s1
• InChIKey: TZSHQAVPGIDKEL-VLCRHTCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.534497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.72784823
• LogD (pH = 7.4): 2.4411201
• Log P: 3.4787197
• Molar Refractivity: 102.0627 cm^3
• Polarizability: 39.036995 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -2.83
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3