(4aS,7aR)-1-(3-methoxybenzenesulfonyl)-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 847921
• Molecular Formular: C14H20N2O5S2
• Molecular Mass: 360.449
• Monoisotopic Mass: 360.08136375
• SMILES: S(=O)(=O)(N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)S(=O)(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C14H20N2O5S2/c1-15-6-7-16(14-10-22(17,18)9-13(14)15)23(19,20)12-5-3-4-11(8-12)21-2/h3-5,8,13-14H,6-7,9-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: XTOHUILGQOZAMR-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(3-methoxybenzenesulfonyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(3-methoxybenzenesulfonyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(3-methoxyphenyl)sulfonyl]-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.5246278
• LogD (pH = 7.4): -0.5042975
• Log P: -0.504032
• Molar Refractivity: 85.4648 cm^3
• Polarizability: 35.350758 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.48
• LOG S: -2.08
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 2