(1R,5R)-3-benzoyl-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 516127
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3oc4c(c3)cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C23H24N2O2/c26-23(18-6-2-1-3-7-18)25-14-17-10-11-20(15-25)24(13-17)16-21-12-19-8-4-5-9-22(19)27-21/h1-9,12,17,20H,10-11,13-16H2/t17-,20-/m1/s1
• InChIKey: QXPUMUJJIWDGCU-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-benzoyl-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-benzoyl-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(1-benzofuran-2-ylmethyl)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.08
• LOG S: -4.46
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 106.1325 cm^3
• Polarizability: 41.95919 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.81881744
• LogD (pH = 7.4): 2.5924938
• Log P: 3.4920416