3-[(2R,3R,6R)-5-(2,4-difluorobenzoyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 322739
• Molecular Formular: C22H22F2N2O2
• Molecular Mass: 384.4190864
• Monoisotopic Mass: 384.16493439
• SMILES: N1(C(=O)c2c(cc(cc2)F)F)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C22H22F2N2O2/c23-15-4-5-17(19(24)11-15)22(28)26-12-18(14-2-1-3-16(27)10-14)21-20(26)13-6-8-25(21)9-7-13/h1-5,10-11,13,18,20-21,27H,6-9,12H2/t18-,20+,21+/m0/s1
• InChIKey: LBNLWOFFXKYBIT-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.455968
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.93094414
• LogD (pH = 7.4): 2.6536005
• Log P: 3.0326834
• Molar Refractivity: 102.3918 cm^3
• Polarizability: 38.629456 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: 2.12
• LOG S: -3.23
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2