2-[(1R,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid

• ChemBase ID: 472393
• Molecular Formular: C13H18N4O2
• Molecular Mass: 262.30762
• Monoisotopic Mass: 262.14297584
• SMILES: N1(c2nccnc2)C[C@@H]2N(CC(=O)O)C[C@H](C1)CC2
• Canonical SMILES: OC(=O)CN1C[C@H]2CC[C@@H]1CN(C2)c1nccnc1
• InChI: InChI=1S/C13H18N4O2/c18-13(19)9-16-6-10-1-2-11(16)8-17(7-10)12-5-14-3-4-15-12/h3-5,10-11H,1-2,6-9H2,(H,18,19)/t10-,11-/m1/s1
• InChIKey: PJBJPCBVFIATEH-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid
• IUPAC Traditional name: [(1R,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid
• Synonyms: [(1R*,5R*)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.61067957
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5947764
• LogD (pH = 7.4): -2.5988574
• Log P: -2.5948255
• Molar Refractivity: 70.4424 cm^3
• Polarizability: 26.865269 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.79
• LOG S: -3.86
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3