(2R,3R,6R)-5-(2,1,3-benzoxadiazol-4-ylmethyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 838228
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)Cc1c2c(non2)ccc1
• Canonical SMILES: c1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cccc2c1non2
• InChI: InChI=1S/C22H24N4O/c1-2-5-15(6-3-1)18-14-26(21-16-9-11-25(12-10-16)22(18)21)13-17-7-4-8-19-20(17)24-27-23-19/h1-8,16,18,21-22H,9-14H2/t18-,21+,22+/m0/s1
• InChIKey: OTXMOYQSJMGIRI-VLCRHTCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(2,1,3-benzoxadiazol-4-ylmethyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(2,1,3-benzoxadiazol-4-ylmethyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6706849
• LogD (pH = 7.4): 0.38124868
• Log P: 3.2016437
• Molar Refractivity: 105.7258 cm^3
• Polarizability: 41.792355 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.15
• LOG S: -3.51
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 3