(1S,6R)-9-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 626486
• Molecular Formular: C16H18N2O5
• Molecular Mass: 318.32452
• Monoisotopic Mass: 318.12157169
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)C(=O)COc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H18N2O5/c19-15-5-10-1-2-11(7-17-15)18(10)16(20)8-21-12-3-4-13-14(6-12)23-9-22-13/h3-4,6,10-11H,1-2,5,7-9H2,(H,17,19)/t10-,11+/m1/s1
• InChIKey: BUINZMNEHQANGR-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.73349
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.042736974
• LogD (pH = 7.4): 0.042736825
• Log P: 0.042737003
• Molar Refractivity: 78.4036 cm^3
• Polarizability: 31.099052 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.76
• LOG S: -2.17
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 3