(3aR,5S,6S,7aS)-2-(1,3,4-thiadiazol-2-yl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 384957
• Molecular Formular: C10H15N3O2S
• Molecular Mass: 241.31
• Monoisotopic Mass: 241.08849774
• SMILES: c1(N2C[C@@H]3[C@H](C2)C[C@@H]([C@H](C3)O)O)scnn1
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)c1scnn1
• InChI: InChI=1S/C10H15N3O2S/c14-8-1-6-3-13(10-12-11-5-16-10)4-7(6)2-9(8)15/h5-9,14-15H,1-4H2/t6-,7+,8-,9-/m0/s1
• InChIKey: XEMFGXIGYHNWBV-KZVJFYERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-(1,3,4-thiadiazol-2-yl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-(1,3,4-thiadiazol-2-yl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-(1,3,4-thiadiazol-2-yl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.35988736
• LogD (pH = 7.4): -0.35988203
• Log P: -0.35988182
• Molar Refractivity: 62.2061 cm^3
• Polarizability: 23.003748 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.26
• LOG S: 0.12
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 1