(4aR,7aS)-1-(2-methoxyacetyl)-4-(thiophene-2-sulfonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 549780
• Molecular Formular: C13H18N2O6S3
• Molecular Mass: 394.48682
• Monoisotopic Mass: 394.03269931
• SMILES: S(=O)(=O)(N1[C@@H]2[C@H](N(C(=O)COC)CC1)CS(=O)(=O)C2)c1sccc1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C13H18N2O6S3/c1-21-7-12(16)14-4-5-15(11-9-23(17,18)8-10(11)14)24(19,20)13-3-2-6-22-13/h2-3,6,10-11H,4-5,7-9H2,1H3/t10-,11+/m1/s1
• InChIKey: RMSJFLAZMAMHGQ-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-methoxyacetyl)-4-(thiophene-2-sulfonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-methoxyacetyl)-4-(thiophene-2-sulfonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(methoxyacetyl)-4-(2-thienylsulfonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.76584
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.3471501
• LogD (pH = 7.4): -1.3471501
• Log P: -1.3471501
• Molar Refractivity: 85.9919 cm^3
• Polarizability: 35.765575 Å^3
• Polar Surface Area: 101.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.03
• LOG S: -3.36
• Polar Surface Area: 101.06 Å^2
• Rotatable Bonds: 3