(3aR,5S,6S,7aS)-2-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 482107
• Molecular Formular: C15H19NO5S
• Molecular Mass: 325.38006
• Monoisotopic Mass: 325.09839371
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1C[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)c1scc2c1OCCO2
• InChI: InChI=1S/C15H19NO5S/c17-10-3-8-5-16(6-9(8)4-11(10)18)15(19)14-13-12(7-22-14)20-1-2-21-13/h7-11,17-18H,1-6H2/t8-,9+,10-,11-/m0/s1
• InChIKey: MMJUOZPEDURDEN-VLEAKVRGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.20321546
• LogD (pH = 7.4): -0.20321558
• Log P: -0.20321545
• Molar Refractivity: 79.6921 cm^3
• Polarizability: 30.804077 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.52
• LOG S: -2.02
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 1