2-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]phenol

• ChemBase ID: 456294
• Molecular Formular: C22H22F2N2O2
• Molecular Mass: 384.4190864
• Monoisotopic Mass: 384.16493439
• SMILES: N1(C(=O)c2c(O)cccc2)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: Fc1c(F)cccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccccc1O
• InChI: InChI=1S/C22H22F2N2O2/c23-17-6-3-5-14(19(17)24)16-12-26(22(28)15-4-1-2-7-18(15)27)20-13-8-10-25(11-9-13)21(16)20/h1-7,13,16,20-21,27H,8-12H2/t16-,20+,21+/m0/s1
• InChIKey: QJISNQWYDVZGDQ-ZLGUVYLKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.198809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3515396
• LogD (pH = 7.4): 3.6342452
• Log P: 3.5801115
• Molar Refractivity: 102.3918 cm^3
• Polarizability: 38.62818 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: 2.98
• LOG S: -3.97
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2