(2R,3R,6R)-3-(2,3-difluorophenyl)-5-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 818675
• Molecular Formular: C21H24F2N4O
• Molecular Mass: 386.4382664
• Monoisotopic Mass: 386.19181785
• SMILES: N1(C(=O)c2c(nn(c2)C)C)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)C
• InChI: InChI=1S/C21H24F2N4O/c1-12-15(10-25(2)24-12)21(28)27-11-16(14-4-3-5-17(22)18(14)23)20-19(27)13-6-8-26(20)9-7-13/h3-5,10,13,16,19-20H,6-9,11H2,1-2H3/t16-,19+,20+/m0/s1
• InChIKey: BEMANPUIQPUARC-PWIZWCRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.58564323
• LogD (pH = 7.4): 1.9194185
• Log P: 2.0528507
• Molar Refractivity: 113.9058 cm^3
• Polarizability: 38.387684 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.81
• LOG S: -3.56
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2