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

• ChemBase ID: 658100
• Molecular Formular: C20H26F2N2O2
• Molecular Mass: 364.4294464
• Monoisotopic Mass: 364.19623452
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)C(OC)(C)C
• Canonical SMILES: COC(C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F)(C)C
• InChI: InChI=1S/C20H26F2N2O2/c1-20(2,26-3)19(25)24-11-16(13-8-14(21)10-15(22)9-13)18-17(24)12-4-6-23(18)7-5-12/h8-10,12,16-18H,4-7,11H2,1-3H3/t16-,17+,18+/m0/s1
• InChIKey: PMLNDEWBOYIIEL-RCCFBDPRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.93129975
• LogD (pH = 7.4): 2.3133817
• Log P: 2.4668546
• Molar Refractivity: 95.401 cm^3
• Polarizability: 36.72043 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.93
• LOG S: -4.36
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3