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

• ChemBase ID: 322195
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4nccnc4cc3)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C17H20N4O4S/c22-8-7-20-5-6-21(16-11-26(24,25)10-15(16)20)17(23)12-1-2-13-14(9-12)19-4-3-18-13/h1-4,9,15-16,22H,5-8,10-11H2/t15-,16+/m1/s1
• InChIKey: PPDWDHKYEOCNKI-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-hydroxyethyl)-4-(quinoxaline-6-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-hydroxyethyl)-4-(quinoxaline-6-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 2-[(4aR*,7aS*)-6,6-dioxido-4-(quinoxalin-6-ylcarbonyl)hexahydrothieno[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): -1.5215975
• LogD (pH = 7.4): -1.4667665
• Log P: -1.4660207
• Molar Refractivity: 93.6068 cm^3
• Polarizability: 38.51788 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: -1.43
• LOG S: -2.03
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 3