benzyl (1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate

• ChemBase ID: 396159
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: N1(C(=O)OCc2ccccc2)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)OCc1ccccc1
• InChI: InChI=1S/C15H18N2O3/c18-14-8-12-6-7-13(9-16-14)17(12)15(19)20-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,16,18)/t12-,13+/m1/s1
• InChIKey: SDAKVOXXUSZIFU-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
• IUPAC Traditional name: benzyl (1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
• Synonyms: benzyl (1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.298728
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2463642
• LogD (pH = 7.4): 1.2463641
• Log P: 1.2463642
• Molar Refractivity: 72.9108 cm^3
• Polarizability: 28.569595 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -3.12
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3