(2R,3S,6R)-5-(1-benzofuran-3-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 722747
• Molecular Formular: C24H24N2O2
• Molecular Mass: 372.45956
• Monoisotopic Mass: 372.18377802
• SMILES: N1(C(=O)c2coc3c2cccc3)[C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(c1coc2c1cccc2)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C24H24N2O2/c27-24(20-15-28-21-9-5-4-8-18(20)21)26-14-19(16-6-2-1-3-7-16)23-22(26)17-10-12-25(23)13-11-17/h1-9,15,17,19,22-23H,10-14H2/t19-,22-,23-/m1/s1
• InChIKey: HFHXOORRZUBRSW-UEVCKROQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-5-(1-benzofuran-3-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-5-(1-benzofuran-3-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-(1-benzofuran-3-ylcarbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.70864344
• LogD (pH = 7.4): 2.4826195
• Log P: 3.36734
• Molar Refractivity: 108.8192 cm^3
• Polarizability: 43.07826 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.42
• LOG S: -4.84
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 2