1-[(1S,5R)-6-(5-phenyl-1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 784376
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C)C[C@@H](C2)CC3)n[nH]c(c1)c1ccccc1
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-13(24)22-10-14-7-8-16(12-22)23(11-14)19(25)18-9-17(20-21-18)15-5-3-2-4-6-15/h2-6,9,14,16H,7-8,10-12H2,1H3,(H,20,21)/t14-,16+/m0/s1
• InChIKey: QUZXOJPFWMRNKX-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-6-(5-phenyl-1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-6-(5-phenyl-1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: (1S*,5R*)-3-acetyl-6-[(5-phenyl-1H-pyrazol-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.0352335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.172585
• LogD (pH = 7.4): 1.1716189
• Log P: 1.1725991
• Molar Refractivity: 95.4016 cm^3
• Polarizability: 37.242672 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.34
• LOG S: -3.27
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2