(1S,6R)-9-(pyridazine-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 438702
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: N1(C(=O)c2cnncc2)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1ccnnc1
• InChI: InChI=1S/C12H14N4O2/c17-11-5-9-1-2-10(7-13-11)16(9)12(18)8-3-4-14-15-6-8/h3-4,6,9-10H,1-2,5,7H2,(H,13,17)/t9-,10+/m1/s1
• InChIKey: BAOLRHMQLUYZFR-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-(pyridazine-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-(pyridazine-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-(pyridazin-4-ylcarbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.58767
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4406744
• LogD (pH = 7.4): -1.4406683
• Log P: -1.440668
• Molar Refractivity: 65.0515 cm^3
• Polarizability: 24.094223 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.72
• LOG S: -0.84
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 1