(2R,3R,6R)-5-{imidazo[1,2-b]pyridazine-3-carbonyl}-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 643788
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@@H](C2)c2ccccc2)N2CCC3CC2)n2c(nc1)cccn2
• Canonical SMILES: O=C(c1cnc2n1nccc2)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H23N5O/c28-22(18-13-23-19-7-4-10-24-27(18)19)26-14-17(15-5-2-1-3-6-15)21-20(26)16-8-11-25(21)12-9-16/h1-7,10,13,16-17,20-21H,8-9,11-12,14H2/t17-,20+,21+/m0/s1
• InChIKey: UZJLLVTYVJMQGX-IOMROCGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-{imidazo[1,2-b]pyridazine-3-carbonyl}-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-{imidazo[1,2-b]pyridazine-3-carbonyl}-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-(imidazo[1,2-b]pyridazin-3-ylcarbonyl)-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.79550856
• LogD (pH = 7.4): 0.9782431
• Log P: 1.8079445
• Molar Refractivity: 117.5712 cm^3
• Polarizability: 40.739376 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.75
• LOG S: -3.42
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 2