(1R,5S)-3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 676286
• Molecular Formular: C15H24N4O
• Molecular Mass: 276.37726
• Monoisotopic Mass: 276.19501141
• SMILES: C1(=O)[C@H]2CN(Cc3n[nH]c(c3)C(C)(C)C)C[C@@H](N1)CC2
• Canonical SMILES: O=C1N[C@H]2CC[C@@H]1CN(C2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C15H24N4O/c1-15(2,3)13-6-12(17-18-13)9-19-7-10-4-5-11(8-19)16-14(10)20/h6,10-11H,4-5,7-9H2,1-3H3,(H,16,20)(H,17,18)/t10-,11+/m1/s1
• InChIKey: FQYLMQBRQUNMLO-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1R,5S)-3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1R*,5S*)-3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.776384
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6628618
• LogD (pH = 7.4): 0.96197236
• Log P: 1.2993495
• Molar Refractivity: 78.9573 cm^3
• Polarizability: 30.430689 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.31
• LOG S: -2.79
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3