(2R,3S,6R)-3-(3-methoxyphenyl)-5-(6-methylpyridazin-3-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 457271
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)c1nnc(cc1)C
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ccc(nn1)C
• InChI: InChI=1S/C21H26N4O/c1-14-6-7-19(23-22-14)25-13-18(16-4-3-5-17(12-16)26-2)21-20(25)15-8-10-24(21)11-9-15/h3-7,12,15,18,20-21H,8-11,13H2,1-2H3/t18-,20-,21-/m1/s1
• InChIKey: NBSARXXNMFMKLC-HMXCVIKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.52246284
• LogD (pH = 7.4): 1.2335007
• Log P: 2.388982
• Molar Refractivity: 104.6095 cm^3
• Polarizability: 39.395203 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.59
• LOG S: -2.96
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3