(4aR,7aS)-1-(2-hydroxyethyl)-4-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 441561
• Molecular Formular: C14H20N4O4S2
• Molecular Mass: 372.463
• Monoisotopic Mass: 372.09259714
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnc(nc3)SC)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc(nc1)SC
• InChI: InChI=1S/C14H20N4O4S2/c1-23-14-15-6-10(7-16-14)13(20)18-3-2-17(4-5-19)11-8-24(21,22)9-12(11)18/h6-7,11-12,19H,2-5,8-9H2,1H3/t11-,12+/m1/s1
• InChIKey: VJJBWFKIARFYRY-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-hydroxyethyl)-4-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-hydroxyethyl)-4-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 2-[(4aR*,7aS*)-4-{[2-(methylthio)pyrimidin-5-yl]carbonyl}-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592457
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.4481833
• LogD (pH = 7.4): -1.4088852
• Log P: -1.4083605
• Molar Refractivity: 91.5836 cm^3
• Polarizability: 36.018776 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.23
• LOG S: -2.17
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 4