(3aR,5S,6S,7aS)-2-[(5-phenylthiophen-2-yl)methyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 834602
• Molecular Formular: C19H23NO2S
• Molecular Mass: 329.45642
• Monoisotopic Mass: 329.14494998
• SMILES: N1(C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O)Cc1sc(cc1)c1ccccc1
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C19H23NO2S/c21-17-8-14-10-20(11-15(14)9-18(17)22)12-16-6-7-19(23-16)13-4-2-1-3-5-13/h1-7,14-15,17-18,21-22H,8-12H2/t14-,15+,17-,18-/m0/s1
• InChIKey: PCJUJORQNUGCOI-MVJTYMMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-[(5-phenylthiophen-2-yl)methyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-[(5-phenylthiophen-2-yl)methyl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[(5-phenyl-2-thienyl)methyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897241
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.82207865
• LogD (pH = 7.4): 0.43781528
• Log P: 2.5709877
• Molar Refractivity: 93.3259 cm^3
• Polarizability: 37.822117 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.23
• LOG S: -2.5
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3