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

• ChemBase ID: 866300
• Molecular Formular: C14H20N4O4S
• Molecular Mass: 340.398
• Monoisotopic Mass: 340.12052614
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncc(nc3)O)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C14H20N4O4S/c1-2-3-17-4-5-18(12-9-23(21,22)8-11(12)17)14(20)10-6-16-13(19)7-15-10/h6-7,11-12H,2-5,8-9H2,1H3,(H,16,19)/t11-,12+/m1/s1
• InChIKey: UOJJORBTONMPON-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(5-hydroxypyrazine-2-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(5-hydroxypyrazine-2-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 5-{[(4aS*,7aR*)-6,6-dioxido-4-propylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-pyrazinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.690028
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.1479541
• LogD (pH = 7.4): -0.98576576
• Log P: -0.9810232
• Molar Refractivity: 82.8033 cm^3
• Polarizability: 32.931038 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.14
• LOG S: -2.02
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 3