(3aR,5R,6S,7aS)-2-(5-methylthiophene-2-carbonyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 513327
• Molecular Formular: C14H19NO3S
• Molecular Mass: 281.37056
• Monoisotopic Mass: 281.10856447
• SMILES: N1(C(=O)c2sc(cc2)C)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)c1ccc(s1)C
• InChI: InChI=1S/C14H19NO3S/c1-8-2-3-13(19-8)14(18)15-6-9-4-11(16)12(17)5-10(9)7-15/h2-3,9-12,16-17H,4-7H2,1H3/t9-,10+,11+,12-
• InChIKey: BYRAOQHGWRKORP-IWDIQUIJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9295128
• LogD (pH = 7.4): 0.9295127
• Log P: 0.92951286
• Molar Refractivity: 73.791 cm^3
• Polarizability: 28.16818 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.31
• LOG S: -1.52
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 1