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

• ChemBase ID: 528564
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(Cc3c(C(=O)O)cccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C21H23N3O3/c25-20(16-5-3-9-22-10-16)24-12-15-7-8-18(14-24)23(11-15)13-17-4-1-2-6-19(17)21(26)27/h1-6,9-10,15,18H,7-8,11-14H2,(H,26,27)/t15-,18-/m1/s1
• InChIKey: KLTQDNRXNFHNRE-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9992008
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8767459
• LogD (pH = 7.4): -0.9093439
• Log P: -0.8744962
• Molar Refractivity: 102.5132 cm^3
• Polarizability: 38.985443 Å^3
• Polar Surface Area: 73.74 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: 1.14
• LOG S: -2.84
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4