3-{2-oxo-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethyl}-3,4-dihydro-1,2,3-benzotriazin-4-one

• ChemBase ID: 595282
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: n1(nnc2c(c1=O)cccc2)CC(=O)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)Cn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C16H17N5O3/c22-14-7-10-5-6-11(8-17-14)21(10)15(23)9-20-16(24)12-3-1-2-4-13(12)18-19-20/h1-4,10-11H,5-9H2,(H,17,22)/t10-,11+/m1/s1
• InChIKey: NHINTGCQSUXREB-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethyl}-3,4-dihydro-1,2,3-benzotriazin-4-one
• IUPAC Traditional name: 3-{2-oxo-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethyl}-1,2,3-benzotriazin-4-one
• Synonyms: 3-{2-oxo-2-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]ethyl}-1,2,3-benzotriazin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.596913
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.61658925
• LogD (pH = 7.4): 0.616589
• Log P: 0.6165893
• Molar Refractivity: 88.1933 cm^3
• Polarizability: 31.73798 Å^3
• Polar Surface Area: 94.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.45
• LOG S: -1.97
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 2