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

• ChemBase ID: 338457
• Molecular Formular: C18H20N4O5S
• Molecular Mass: 404.4402
• Monoisotopic Mass: 404.11544076
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4nccnc4cc3)CCN([C@@H]2C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C18H20N4O5S/c1-27-9-17(23)21-6-7-22(16-11-28(25,26)10-15(16)21)18(24)12-2-3-13-14(8-12)20-5-4-19-13/h2-5,8,15-16H,6-7,9-11H2,1H3/t15-,16+/m1/s1
• InChIKey: WCRAVPOEQGDOHM-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.766459
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.7231634
• LogD (pH = 7.4): -1.7231461
• Log P: -1.7231458
• Molar Refractivity: 98.0391 cm^3
• Polarizability: 40.157528 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -1.94
• LOG S: -1.8
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 3