1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-(3-chloro-4-hydroxyphenyl)ethan-1-one

• ChemBase ID: 738405
• Molecular Formular: C16H20ClNO4
• Molecular Mass: 325.7873
• Monoisotopic Mass: 325.10808581
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C16H20ClNO4/c17-12-3-9(1-2-13(12)19)4-16(22)18-7-10-5-14(20)15(21)6-11(10)8-18/h1-3,10-11,14-15,19-21H,4-8H2/t10-,11+,14+,15-
• InChIKey: KGIZWEGRTPDCPN-AGCIHXOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-(3-chloro-4-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-2-(3-chloro-4-hydroxyphenyl)ethanone
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[(3-chloro-4-hydroxyphenyl)acetyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9332542
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6498278
• LogD (pH = 7.4): 0.54071987
• Log P: 0.6514154
• Molar Refractivity: 82.6819 cm^3
• Polarizability: 32.29382 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.35
• LOG S: -1.29
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 2