2-(4-chloro-2-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}phenoxy)acetic acid

• ChemBase ID: 365679
• Molecular Formular: C17H23ClN2O3
• Molecular Mass: 338.82912
• Monoisotopic Mass: 338.13972029
• SMILES: N1([C@H]2CN(Cc3c(OCC(=O)O)ccc(c3)Cl)CC[C@@H]1CC2)C
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CC[C@H]2N([C@@H](C1)CC2)C)Cl
• InChI: InChI=1S/C17H23ClN2O3/c1-19-14-3-4-15(19)10-20(7-6-14)9-12-8-13(18)2-5-16(12)23-11-17(21)22/h2,5,8,14-15H,3-4,6-7,9-11H2,1H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: OARRGXLJPWIUKY-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 4-chloro-2-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}phenoxyacetic acid
• Synonyms: (4-chloro-2-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]methyl}phenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1679504
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.50029796
• LogD (pH = 7.4): -0.4620531
• Log P: -0.46156934
• Molar Refractivity: 89.7502 cm^3
• Polarizability: 35.24507 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.9
• LOG S: -5.36
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5