(1S,6R)-9-(1-ethenyl-1H-pyrazole-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 845300
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)cn(nc1)C=C
• Canonical SMILES: C=Cn1ncc(c1)C(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C13H16N4O2/c1-2-16-8-9(6-15-16)13(19)17-10-3-4-11(17)7-14-12(18)5-10/h2,6,8,10-11H,1,3-5,7H2,(H,14,18)/t10-,11+/m1/s1
• InChIKey: ZNHJMMJTGVPIFL-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-(1-ethenyl-1H-pyrazole-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-(1-ethenylpyrazole-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-[(1-vinyl-1H-pyrazol-4-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.964983
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.31069762
• LogD (pH = 7.4): -0.31069133
• Log P: -0.31069115
• Molar Refractivity: 79.9407 cm^3
• Polarizability: 26.180555 Å^3
• Polar Surface Area: 67.23 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: -0.32
• LOG S: -2.14
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2