(1S,5R)-3-cyclobutanecarbonyl-6-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 356324
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C19H28N4O2/c1-3-23-13(2)9-17(20-23)19(25)22-11-14-7-8-16(22)12-21(10-14)18(24)15-5-4-6-15/h9,14-16H,3-8,10-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: ISKLUZCWOODFBE-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-cyclobutanecarbonyl-6-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-cyclobutanecarbonyl-6-(1-ethyl-5-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5097779
• LogD (pH = 7.4): 1.5097828
• Log P: 1.5097829
• Molar Refractivity: 107.5024 cm^3
• Polarizability: 36.48927 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.21
• LOG S: -3.2
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3