(1S,6R)-9-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 562406
• Molecular Formular: C14H16N6O
• Molecular Mass: 284.31644
• Monoisotopic Mass: 284.13855916
• SMILES: c1(n(nnn1)c1ccccc1)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1nnnn1c1ccccc1
• InChI: InChI=1S/C14H16N6O/c21-13-8-11-6-7-12(9-15-13)19(11)14-16-17-18-20(14)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,21)/t11-,12+/m1/s1
• InChIKey: CEENXPWDZRRUSL-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-(1-phenyl-1,2,3,4-tetrazol-5-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-(1-phenyl-1H-tetrazol-5-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.108722
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2885
• LogD (pH = 7.4): 1.2885001
• Log P: 1.2885002
• Molar Refractivity: 79.3101 cm^3
• Polarizability: 29.45029 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -2.25
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 2