benzyl (1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

• ChemBase ID: 665062
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: N1(C(=O)OCc2ccccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)OCc1ccccc1
• InChI: InChI=1S/C16H22N2O2/c1-17-9-14-7-8-15(11-17)18(10-14)16(19)20-12-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15+/m0/s1
• InChIKey: SCKDBAJUHJGTMS-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• IUPAC Traditional name: benzyl (1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• Synonyms: benzyl (1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5878994
• LogD (pH = 7.4): 1.1799884
• Log P: 2.1780338
• Molar Refractivity: 78.367 cm^3
• Polarizability: 30.707556 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.37
• LOG S: -2.22
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3