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

• ChemBase ID: 501103
• Molecular Formular: C22H22F2N2O2
• Molecular Mass: 384.4190864
• Monoisotopic Mass: 384.16493439
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C22H22F2N2O2/c23-16-8-15(9-17(24)11-16)19-12-26(22(28)14-2-1-3-18(27)10-14)20-13-4-6-25(7-5-13)21(19)20/h1-3,8-11,13,19-21,27H,4-7,12H2/t19-,20-,21-/m1/s1
• InChIKey: IFGWZHKZKYADIT-NJDAHSKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]phenol
• IUPAC Traditional name: 3-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]phenol
• Synonyms: 3-{[(2R*,3S*,6R*)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.824672
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6213273
• LogD (pH = 7.4): 3.0100832
• Log P: 3.081788
• Molar Refractivity: 102.3918 cm^3
• Polarizability: 38.62842 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: 2.76
• LOG S: -3.78
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2