(4aS,7aR)-1-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 765903
• Molecular Formular: C16H25N3O3S3
• Molecular Mass: 403.583
• Monoisotopic Mass: 403.10580468
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3nc(sc3)SCC)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1csc(n1)SCC
• InChI: InChI=1S/C16H25N3O3S3/c1-3-5-18-6-7-19(14-11-25(21,22)10-13(14)18)15(20)8-12-9-24-16(17-12)23-4-2/h9,13-14H,3-8,10-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: BWRLZCISZSTPTN-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0918754
• LogD (pH = 7.4): 1.3630552
• Log P: 1.3678848
• Molar Refractivity: 101.1125 cm^3
• Polarizability: 40.64131 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.85
• LOG S: -3.72
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 6