2-{4-chloro-2-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-ylmethyl]phenoxy}acetic acid

• ChemBase ID: 399163
• Molecular Formular: C16H21ClN2O3
• Molecular Mass: 324.80254
• Monoisotopic Mass: 324.12407022
• SMILES: N1(Cc2c(OCC(=O)O)ccc(c2)Cl)C[C@@H]2CN[C@H](C1)CC2
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1C[C@@H]2CC[C@H](C1)CN2)Cl
• InChI: InChI=1S/C16H21ClN2O3/c17-13-2-4-15(22-10-16(20)21)12(5-13)8-19-7-11-1-3-14(9-19)18-6-11/h2,4-5,11,14,18H,1,3,6-10H2,(H,20,21)/t11-,14-/m0/s1
• InChIKey: AWWOVHINWCHFPH-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-chloro-2-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-ylmethyl]phenoxy}acetic acid
• IUPAC Traditional name: 4-chloro-2-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-ylmethyl]phenoxyacetic acid
• Synonyms: {4-chloro-2-[(1S*,5S*)-3,6-diazabicyclo[3.2.2]non-3-ylmethyl]phenoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1244242
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.75746834
• LogD (pH = 7.4): -0.6023324
• Log P: -0.6036853
• Molar Refractivity: 84.5301 cm^3
• Polarizability: 33.41012 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.92
• LOG S: -5.28
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5