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

• ChemBase ID: 505407
• Molecular Formular: C22H27FN4O
• Molecular Mass: 382.4743832
• Monoisotopic Mass: 382.21688972
• SMILES: N1(C(=O)c2c(nn(c2)CC)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: CCn1nc(c(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H27FN4O/c1-3-26-12-18(14(2)24-26)22(28)27-13-19(15-4-6-17(23)7-5-15)21-20(27)16-8-10-25(21)11-9-16/h4-7,12,16,19-21H,3,8-11,13H2,1-2H3/t19-,20+,21+/m0/s1
• InChIKey: IDPLBBUSCIEUKA-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(1-ethyl-3-methylpyrazole-4-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-4-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): -0.11179262
• LogD (pH = 7.4): 1.6397675
• Log P: 2.2669568
• Molar Refractivity: 118.438 cm^3
• Polarizability: 40.510883 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: 2.38
• LOG S: -4.02
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3