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

• ChemBase ID: 766200
• Molecular Formular: C15H18N2O3S
• Molecular Mass: 306.38002
• Monoisotopic Mass: 306.10381345
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)C[C@@H]([C@H](C3)O)O)[nH]c2c(c1)scc2
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C15H18N2O3S/c18-12-3-8-6-17(7-9(8)4-13(12)19)15(20)11-5-14-10(16-11)1-2-21-14/h1-2,5,8-9,12-13,16,18-19H,3-4,6-7H2/t8-,9+,12-,13-/m0/s1
• InChIKey: QSNYNMJFGPYQCM-FQPOAREZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.81278
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.2760632
• LogD (pH = 7.4): 0.27461186
• Log P: 0.2760818
• Molar Refractivity: 79.6987 cm^3
• Polarizability: 31.555408 Å^3
• Polar Surface Area: 76.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.01
• LOG S: -2.75
• Polar Surface Area: 76.56 Å^2
• Rotatable Bonds: 1