(4aR,7aS)-1-methanesulfonyl-4-(2-methyl-1,3-thiazole-4-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 335958
• Molecular Formular: C12H17N3O5S3
• Molecular Mass: 379.47548
• Monoisotopic Mass: 379.03303366
• SMILES: [C@H]12N(S(=O)(=O)C)CCN([C@H]1CS(=O)(=O)C2)C(=O)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C
• InChI: InChI=1S/C12H17N3O5S3/c1-8-13-9(5-21-8)12(16)14-3-4-15(22(2,17)18)11-7-23(19,20)6-10(11)14/h5,10-11H,3-4,6-7H2,1-2H3/t10-,11+/m0/s1
• InChIKey: GYLOUQZJQPIVMY-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-methanesulfonyl-4-(2-methyl-1,3-thiazole-4-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-methanesulfonyl-4-(2-methyl-1,3-thiazole-4-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(methylsulfonyl)-4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.2121131
• LogD (pH = 7.4): -2.2121103
• Log P: -2.2121103
• Molar Refractivity: 83.0714 cm^3
• Polarizability: 33.947487 Å^3
• Polar Surface Area: 104.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.93
• LOG S: -1.63
• Polar Surface Area: 104.72 Å^2
• Rotatable Bonds: 1