(4aR,7aS)-1-(2-hydroxyethyl)-4-[2-(methylsulfanyl)benzoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 464153
• Molecular Formular: C16H22N2O4S2
• Molecular Mass: 370.48688
• Monoisotopic Mass: 370.10209919
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(SC)cccc3)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccccc1SC
• InChI: InChI=1S/C16H22N2O4S2/c1-23-15-5-3-2-4-12(15)16(20)18-7-6-17(8-9-19)13-10-24(21,22)11-14(13)18/h2-5,13-14,19H,6-11H2,1H3/t13-,14+/m1/s1
• InChIKey: BMTIEBSONNEZAK-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-hydroxyethyl)-4-[2-(methylsulfanyl)benzoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-hydroxyethyl)-4-[2-(methylsulfanyl)benzoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 2-[(4aR*,7aS*)-4-[2-(methylthio)benzoyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592457
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.21981634
• LogD (pH = 7.4): -0.16439053
• Log P: -0.1636361
• Molar Refractivity: 94.9733 cm^3
• Polarizability: 37.69247 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.13
• LOG S: -3.32
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4