(1S,6R)-9-(1H-1,3-benzodiazole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 829958
• Molecular Formular: C15H16N4O2
• Molecular Mass: 284.31314
• Monoisotopic Mass: 284.12732577
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)nc2c([nH]1)cccc2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H16N4O2/c20-13-7-9-5-6-10(8-16-13)19(9)15(21)14-17-11-3-1-2-4-12(11)18-14/h1-4,9-10H,5-8H2,(H,16,20)(H,17,18)/t9-,10+/m1/s1
• InChIKey: UVJALSITYLRGRA-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-(1H-1,3-benzodiazole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-(1H-1,3-benzodiazole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-(1H-benzimidazol-2-ylcarbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.773584
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4201995
• LogD (pH = 7.4): 0.40482506
• Log P: 0.42057747
• Molar Refractivity: 75.7328 cm^3
• Polarizability: 30.135695 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.37
• LOG S: -1.59
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 1