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

• ChemBase ID: 552994
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: C(=O)(N1[C@@H]2CC[C@H]1CNCC2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H20N2O3/c19-16(18-12-2-3-13(18)9-17-6-5-12)8-11-1-4-14-15(7-11)21-10-20-14/h1,4,7,12-13,17H,2-3,5-6,8-10H2/t12-,13+/m1/s1
• InChIKey: RSSHTNAWRBTGSR-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethanone
• Synonyms: (1S*,6R*)-9-(1,3-benzodioxol-5-ylacetyl)-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0033278
• LogD (pH = 7.4): -0.40604725
• Log P: 0.9240001
• Molar Refractivity: 77.2503 cm^3
• Polarizability: 30.649794 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -3.2
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2