(1S,6R)-9-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 529175
• Molecular Formular: C19H21FN4O2
• Molecular Mass: 356.3940432
• Monoisotopic Mass: 356.16485415
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)c(n(nc1C)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)C(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2)C
• InChI: InChI=1S/C19H21FN4O2/c1-11-18(12(2)24(22-11)14-5-3-13(20)4-6-14)19(26)23-15-7-8-16(23)10-21-17(25)9-15/h3-6,15-16H,7-10H2,1-2H3,(H,21,25)/t15-,16+/m1/s1
• InChIKey: SRPASKKHNTVNNB-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.967672
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.316032
• LogD (pH = 7.4): 1.3162237
• Log P: 1.3162264
• Molar Refractivity: 95.6644 cm^3
• Polarizability: 36.107197 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.79
• LOG S: -3.33
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2