4-{[(1R,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid

• ChemBase ID: 542564
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H22N4O3/c25-19(18-9-21-7-8-22-18)24-12-15-3-6-17(13-24)23(11-15)10-14-1-4-16(5-2-14)20(26)27/h1-2,4-5,7-9,15,17H,3,6,10-13H2,(H,26,27)/t15-,17-/m1/s1
• InChIKey: UWXKXWBJRXSIQO-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1R,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(1R,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid
• Synonyms: 4-{[(1R*,5R*)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6681905
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6941152
• LogD (pH = 7.4): -1.7568891
• Log P: -1.6925739
• Molar Refractivity: 99.9843 cm^3
• Polarizability: 38.115444 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