2-{[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}benzoic acid

• ChemBase ID: 418323
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: N1(Cc2c(C(=O)O)cccc2)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C15H18N2O3/c18-14-7-11-5-6-12(8-16-14)17(11)9-10-3-1-2-4-13(10)15(19)20/h1-4,11-12H,5-9H2,(H,16,18)(H,19,20)/t11-,12+/m1/s1
• InChIKey: YPXGKJRBYXKGOW-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}benzoic acid
• Synonyms: 2-{[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1405656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6740596
• LogD (pH = 7.4): -1.6765532
• Log P: -1.6730974
• Molar Refractivity: 74.2722 cm^3
• Polarizability: 28.674944 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.19
• LOG S: -1.49
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3