2-(2-{[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]methyl}phenoxy)acetic acid

• ChemBase ID: 625056
• Molecular Formular: C17H23NO5
• Molecular Mass: 321.36822
• Monoisotopic Mass: 321.15762284
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: OC(=O)COc1ccccc1CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C17H23NO5/c19-14-5-12-8-18(9-13(12)6-15(14)20)7-11-3-1-2-4-16(11)23-10-17(21)22/h1-4,12-15,19-20H,5-10H2,(H,21,22)/t12-,13+,14+,15-
• InChIKey: CYAKNETYJIKCKS-PYHGIMPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 2-{[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]methyl}phenoxyacetic acid
• Synonyms: (2-{[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]methyl}phenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4274848
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.3986073
• LogD (pH = 7.4): -2.4092495
• Log P: -2.396917
• Molar Refractivity: 84.0635 cm^3
• Polarizability: 33.117607 Å^3
• Polar Surface Area: 90.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.23
• LOG S: -3.42
• Polar Surface Area: 90.23 Å^2
• Rotatable Bonds: 5