1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-phenylethan-1-one

• ChemBase ID: 787490
• Molecular Formular: C23H24F2N2O
• Molecular Mass: 382.4462664
• Monoisotopic Mass: 382.18566984
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)Cc1ccccc1
• InChI: InChI=1S/C23H24F2N2O/c24-19-8-4-7-17(21(19)25)18-14-27(20(28)13-15-5-2-1-3-6-15)22-16-9-11-26(12-10-16)23(18)22/h1-8,16,18,22-23H,9-14H2/t18-,22+,23+/m0/s1
• InChIKey: DLMBPFTXTVRNOQ-CDNPAEQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-phenylethan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-phenylethanone
• Synonyms: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-(phenylacetyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7999203
• LogD (pH = 7.4): 3.2723877
• Log P: 3.4737859
• Molar Refractivity: 104.4623 cm^3
• Polarizability: 40.037937 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.97
• LOG S: -5.38
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3