1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 408591
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: N1(C(=O)Cn2ncc(c2)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1cnn(c1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-16-9-21-24(10-16)15-20(25)23-13-18-7-8-19(14-23)22(12-18)11-17-5-3-2-4-6-17/h2-6,9-10,18-19H,7-8,11-15H2,1H3/t18-,19-/m1/s1
• InChIKey: KQZSWGLKWIEQBN-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methylpyrazol-1-yl)ethanone
• Synonyms: (1R*,5R*)-6-benzyl-3-[(4-methyl-1H-pyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7069302
• LogD (pH = 7.4): 1.0431354
• Log P: 2.174599
• Molar Refractivity: 110.1869 cm^3
• Polarizability: 38.185814 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.46
• LOG S: -3.77
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4