(2R,3R,6R)-5-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 563668
• Molecular Formular: C22H27FN4O
• Molecular Mass: 382.4743832
• Monoisotopic Mass: 382.21688972
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@@H](C2)c2ccc(cc2)F)N2CCC3CC2)n(nc(c1)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H27FN4O/c1-3-27-19(12-14(2)24-27)22(28)26-13-18(15-4-6-17(23)7-5-15)21-20(26)16-8-10-25(21)11-9-16/h4-7,12,16,18,20-21H,3,8-11,13H2,1-2H3/t18-,20+,21+/m0/s1
• InChIKey: NYHLNYBYNBGHLH-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.20485471
• LogD (pH = 7.4): 1.5488977
• Log P: 2.1869578
• Molar Refractivity: 118.3155 cm^3
• Polarizability: 40.512337 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: 1.76
• LOG S: -3.49
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3