2-{[(1R,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid

• ChemBase ID: 463740
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: N1(c2nccnc2)C[C@@H]2N(Cc3c(C(=O)O)cccc3)C[C@H](C1)CC2
• Canonical SMILES: OC(=O)c1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C19H22N4O2/c24-19(25)17-4-2-1-3-15(17)12-22-10-14-5-6-16(22)13-23(11-14)18-9-20-7-8-21-18/h1-4,7-9,14,16H,5-6,10-13H2,(H,24,25)/t14-,16-/m1/s1
• InChIKey: OXUOZLXCOKDLAL-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7232163
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.67572075
• LogD (pH = 7.4): -0.79036254
• Log P: -0.6756423
• Molar Refractivity: 96.2266 cm^3
• Polarizability: 36.393867 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.18
• LOG S: -3.53
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4