(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(4,6-dimethylpyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 462307
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(c2nc(cc(n2)C)C)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: Cc1cc(C)nc(n1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H26N4O2/c1-13-9-14(2)24-22(23-13)26-11-17(16-3-4-18-19(10-16)28-12-27-18)21-20(26)15-5-7-25(21)8-6-15/h3-4,9-10,15,17,20-21H,5-8,11-12H2,1-2H3/t17-,20+,21+/m0/s1
• InChIKey: WAJLBSDZAGRSHN-IOMROCGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(4,6-dimethylpyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(4,6-dimethylpyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(4,6-dimethylpyrimidin-2-yl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.0408646
• LogD (pH = 7.4): 1.7409165
• Log P: 2.6595175
• Molar Refractivity: 107.0951 cm^3
• Polarizability: 41.099113 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.37
• LOG S: -4.68
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 2