(1R,5R)-6-(cyclobutylmethyl)-3-(pyridazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 498311
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: N1(C(=O)c2nnccc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1cccnn1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C17H24N4O/c22-17(16-5-2-8-18-19-16)21-11-14-6-7-15(12-21)20(10-14)9-13-3-1-4-13/h2,5,8,13-15H,1,3-4,6-7,9-12H2/t14-,15-/m1/s1
• InChIKey: DTVAATJZKOGOAX-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(cyclobutylmethyl)-3-(pyridazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(cyclobutylmethyl)-3-(pyridazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(cyclobutylmethyl)-3-(pyridazin-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1180086
• LogD (pH = 7.4): -0.5432015
• Log P: 1.1019979
• Molar Refractivity: 86.6787 cm^3
• Polarizability: 32.825344 Å^3
• Polar Surface Area: 49.33 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: 0.56
• LOG S: -1.87
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3