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

• ChemBase ID: 651000
• Molecular Formular: C16H22N2O5S2
• Molecular Mass: 386.48628
• Monoisotopic Mass: 386.09701381
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)COC)CCN2C(=O)CCc2sccc2)C1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1cccs1
• InChI: InChI=1S/C16H22N2O5S2/c1-23-9-16(20)18-7-6-17(13-10-25(21,22)11-14(13)18)15(19)5-4-12-3-2-8-24-12/h2-3,8,13-14H,4-7,9-11H2,1H3/t13-,14+/m0/s1
• InChIKey: RLSMQWHNYKIEFX-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.766462
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7113632
• LogD (pH = 7.4): -0.711363
• Log P: -0.711363
• Molar Refractivity: 92.343 cm^3
• Polarizability: 37.063732 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.12
• LOG S: -3.43
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 5