2-(2-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)acetic acid

• ChemBase ID: 866239
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C21H30N2O4/c24-21(25)15-27-20-4-2-1-3-17(20)13-22-11-16-5-6-19(22)14-23(12-16)18-7-9-26-10-8-18/h1-4,16,18-19H,5-15H2,(H,24,25)/t16-,19-/m1/s1
• InChIKey: NSCYZMVZEGMIDC-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 2-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxyacetic acid
• Synonyms: (2-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3717542
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8919551
• LogD (pH = 7.4): -1.1511918
• Log P: -1.1561742
• Molar Refractivity: 103.4955 cm^3
• Polarizability: 40.699482 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.06
• LOG S: -6.61
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6