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

• ChemBase ID: 820372
• Molecular Formular: C21H24F2N4O
• Molecular Mass: 386.4382664
• Monoisotopic Mass: 386.19181785
• SMILES: N1(C(=O)c2nn(cc2)CC)[C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C21H24F2N4O/c1-2-26-8-5-18(24-26)21(28)27-12-17(14-9-15(22)11-16(23)10-14)20-19(27)13-3-6-25(20)7-4-13/h5,8-11,13,17,19-20H,2-4,6-7,12H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: NAJOVTPFCAIDBO-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(1-ethyl-1H-pyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(1-ethylpyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2213086
• LogD (pH = 7.4): 2.5372815
• Log P: 2.6641388
• Molar Refractivity: 113.6909 cm^3
• Polarizability: 38.4702 Å^3
• Polar Surface Area: 41.37 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: 1.39
• LOG S: -3.2
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3