2-(2-{[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}phenoxy)acetic acid

• ChemBase ID: 601599
• Molecular Formular: C19H27NO5
• Molecular Mass: 349.42138
• Monoisotopic Mass: 349.18892297
• SMILES: C12([C@@H](C[C@@H]1OCC)O)CCN(Cc1c(OCC(=O)O)cccc1)CC2
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)Cc1ccccc1OCC(=O)O)O
• InChI: InChI=1S/C19H27NO5/c1-2-24-17-11-16(21)19(17)7-9-20(10-8-19)12-14-5-3-4-6-15(14)25-13-18(22)23/h3-6,16-17,21H,2,7-13H2,1H3,(H,22,23)/t16-,17+/m1/s1
• InChIKey: YNLYGTNKPWCBID-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 2-{[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}phenoxyacetic acid
• Synonyms: (2-{[(1S*,3R*)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]non-7-yl]methyl}phenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.606335
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.613168
• LogD (pH = 7.4): -1.6443833
• Log P: -1.6110848
• Molar Refractivity: 93.6002 cm^3
• Polarizability: 36.857044 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.98
• LOG S: -4.66
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 7