3-{[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}phenol

• ChemBase ID: 657729
• Molecular Formular: C22H25FN2O
• Molecular Mass: 352.4451032
• Monoisotopic Mass: 352.19509165
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)Cc1cc(O)ccc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C22H25FN2O/c23-18-6-4-16(5-7-18)20-14-25(13-15-2-1-3-19(26)12-15)21-17-8-10-24(11-9-17)22(20)21/h1-7,12,17,20-22,26H,8-11,13-14H2/t20-,21+,22+/m0/s1
• InChIKey: KCCGYANREOPBEE-BHDDXSALSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.15447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.03920138
• LogD (pH = 7.4): 1.402547
• Log P: 2.824013
• Molar Refractivity: 101.8463 cm^3
• Polarizability: 39.3766 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: 2.99
• LOG S: -2.73
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3