(4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-[2-(phenylsulfanyl)ethyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 691624
• Molecular Formular: C19H28N2O2S2
• Molecular Mass: 380.56782
• Monoisotopic Mass: 380.15922015
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2CCSc1ccccc1
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCSc1ccccc1)C
• InChI: InChI=1S/C19H28N2O2S2/c1-16(2)8-9-20-10-11-21(19-15-25(22,23)14-18(19)20)12-13-24-17-6-4-3-5-7-17/h3-8,18-19H,9-15H2,1-2H3/t18-,19+/m1/s1
• InChIKey: TUYJOJUOUDHWTP-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-[2-(phenylsulfanyl)ethyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-[2-(phenylsulfanyl)ethyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(3-methylbut-2-en-1-yl)-4-[2-(phenylthio)ethyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.549095
• LogD (pH = 7.4): 2.3205645
• Log P: 2.3486786
• Molar Refractivity: 107.1497 cm^3
• Polarizability: 42.842182 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.15
• LOG S: -3.66
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6