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

• ChemBase ID: 728064
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(Cc3c(C(=O)O)cccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1nccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C20H22N4O3/c25-19(18-9-21-7-8-22-18)24-11-14-5-6-16(13-24)23(10-14)12-15-3-1-2-4-17(15)20(26)27/h1-4,7-9,14,16H,5-6,10-13H2,(H,26,27)/t14-,16-/m1/s1
• InChIKey: HUBSCSOBUAEVPC-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2163856
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7037307
• LogD (pH = 7.4): -1.7514846
• Log P: -1.7039257
• Molar Refractivity: 99.9843 cm^3
• Polarizability: 38.115807 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.74
• LOG S: -2.5
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4