2-[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid

• ChemBase ID: 514097
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(CC(=O)O)C[C@H](C1)CC2
• Canonical SMILES: OC(=O)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C15H19N3O3/c19-14(20)10-17-7-11-1-2-13(17)9-18(8-11)15(21)12-3-5-16-6-4-12/h3-6,11,13H,1-2,7-10H2,(H,19,20)/t11-,13-/m1/s1
• InChIKey: KEBBYVCOYIDPQM-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid
• IUPAC Traditional name: [(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid
• Synonyms: [(1R*,5R*)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]non-6-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.625573
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7862434
• LogD (pH = 7.4): -2.7936912
• Log P: -2.7824852
• Molar Refractivity: 76.729 cm^3
• Polarizability: 29.460232 Å^3
• Polar Surface Area: 73.74 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: -0.31
• LOG S: -4.43
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3