2-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-ylmethyl]benzoic acid

• ChemBase ID: 519437
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: N1(Cc2c(C(=O)O)cccc2)C[C@@H]2CC[C@H]1CNC2
• Canonical SMILES: OC(=O)c1ccccc1CN1C[C@H]2CNC[C@@H]1CC2
• InChI: InChI=1S/C15H20N2O2/c18-15(19)14-4-2-1-3-12(14)10-17-9-11-5-6-13(17)8-16-7-11/h1-4,11,13,16H,5-10H2,(H,18,19)/t11-,13+/m1/s1
• InChIKey: HXYFTYOJWNJUED-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.132834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.825916
• LogD (pH = 7.4): -1.2342305
• Log P: -0.96141505
• Molar Refractivity: 74.4337 cm^3
• Polarizability: 28.97394 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.79
• LOG S: -2.63
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3