(3aR,5S,6S,7aS)-2-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 723401
• Molecular Formular: C14H23N3O2S
• Molecular Mass: 297.41632
• Monoisotopic Mass: 297.15109799
• SMILES: c1(c(nns1)C(C)C)CN1C[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)Cc1snnc1C(C)C
• InChI: InChI=1S/C14H23N3O2S/c1-8(2)14-13(20-16-15-14)7-17-5-9-3-11(18)12(19)4-10(9)6-17/h8-12,18-19H,3-7H2,1-2H3/t9-,10+,11-,12-/m0/s1
• InChIKey: GRRQYHGJFQATKE-USZNOCQGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.3206184
• Log P: 1.1102443
• Molar Refractivity: 79.3907 cm^3
• Polarizability: 30.621893 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.8972225
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4514866

供应商提供(Chembridge)

• Log P: 0.56
• LOG S: -0.84
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2