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

• ChemBase ID: 325883
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: N1(C(=O)c2ccccc2)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)c1ccccc1
• InChI: InChI=1S/C16H20N2O3/c19-15(20)11-17-8-12-6-7-14(17)10-18(9-12)16(21)13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H,19,20)/t12-,14-/m1/s1
• InChIKey: UDMORIZTPBDBPB-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3410226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.561847
• LogD (pH = 7.4): -1.5725821
• Log P: -1.5618057
• Molar Refractivity: 78.8859 cm^3
• Polarizability: 30.329777 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -4.18
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3