4-{[(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 538790
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C[C@H]2N(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H]1CN(C2)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C13H20N4O2/c1-16-5-9-2-3-11(16)8-17(6-9)7-10-4-14-15-12(10)13(18)19/h4,9,11H,2-3,5-8H2,1H3,(H,14,15)(H,18,19)/t9-,11-/m0/s1
• InChIKey: OSYUGGMAASRAKZ-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[(1R*,5S*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0536554
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.627286
• LogD (pH = 7.4): -2.0708642
• Log P: -2.0740345
• Molar Refractivity: 73.0438 cm^3
• Polarizability: 27.664474 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.34
• LOG S: -0.84
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3