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

• ChemBase ID: 734301
• Molecular Formular: C20H24N4
• Molecular Mass: 320.43136
• Monoisotopic Mass: 320.20009679
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C20H24N4/c1-14-7-8-18(22-21-14)24-13-17(15-5-3-2-4-6-15)20-19(24)16-9-11-23(20)12-10-16/h2-8,16-17,19-20H,9-13H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: JZFBOUDNJHQXSY-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.59137434
• LogD (pH = 7.4): 1.0697554
• Log P: 2.5466535
• Molar Refractivity: 98.1463 cm^3
• Polarizability: 36.888428 Å^3
• Polar Surface Area: 32.26 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: 2.67
• LOG S: -2.81
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2