(3aR,7aS)-2-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 403292
• Molecular Formular: C15H17NO3S
• Molecular Mass: 291.36538
• Monoisotopic Mass: 291.09291441
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C15H17NO3S/c17-15(14-13-12(9-20-14)18-5-6-19-13)16-7-10-3-1-2-4-11(10)8-16/h1-2,9-11H,3-8H2/t10-,11+
• InChIKey: UHCHYBJFWQAJAR-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.896485
• LogD (pH = 7.4): 1.896485
• Log P: 1.896485
• Molar Refractivity: 77.7777 cm^3
• Polarizability: 29.209795 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.14
• LOG S: -4.01
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1