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

• ChemBase ID: 699242
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: N1(C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H21NO4/c18-14-5-12-8-17(9-13(12)6-15(14)19)7-10-2-1-3-11(4-10)16(20)21/h1-4,12-15,18-19H,5-9H2,(H,20,21)/t12-,13+,14+,15-
• InChIKey: UZAADVBSZKJKMD-PYHGIMPFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9688692
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0617251
• LogD (pH = 7.4): -2.0801554
• Log P: -2.0554295
• Molar Refractivity: 78.7719 cm^3
• Polarizability: 30.550323 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.32
• LOG S: -1.6
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 3