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

• ChemBase ID: 448112
• Molecular Formular: C16H21N3O5S
• Molecular Mass: 367.42004
• Monoisotopic Mass: 367.12019179
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)COC)CCN2C(=O)Cc2cnccc2)C1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1cccnc1
• InChI: InChI=1S/C16H21N3O5S/c1-24-9-16(21)19-6-5-18(13-10-25(22,23)11-14(13)19)15(20)7-12-3-2-4-17-8-12/h2-4,8,13-14H,5-7,9-11H2,1H3/t13-,14+/m0/s1
• InChIKey: ZMULCSSBLJKIDL-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-methoxyacetyl)-4-[2-(pyridin-3-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-methoxyacetyl)-4-[2-(pyridin-3-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(methoxyacetyl)-4-(3-pyridinylacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.766462
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.3675194
• LogD (pH = 7.4): -2.2876322
• Log P: -2.2864854
• Molar Refractivity: 88.5412 cm^3
• Polarizability: 35.638954 Å^3
• Polar Surface Area: 96.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.56
• LOG S: -0.56
• Polar Surface Area: 96.88 Å^2
• Rotatable Bonds: 4