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

• ChemBase ID: 541170
• Molecular Formular: C15H20N2O5S2
• Molecular Mass: 372.4597
• Monoisotopic Mass: 372.08136375
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)Cc3sccc3)CCN2C(=O)COC)C1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1cccs1
• InChI: InChI=1S/C15H20N2O5S2/c1-22-8-15(19)17-5-4-16(12-9-24(20,21)10-13(12)17)14(18)7-11-3-2-6-23-11/h2-3,6,12-13H,4-5,7-10H2,1H3/t12-,13+/m0/s1
• InChIKey: OTPVWRJTKNBCSN-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-methoxyacetyl)-4-[2-(thiophen-2-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-methoxyacetyl)-4-[2-(thiophen-2-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(methoxyacetyl)-4-(2-thienylacetyl)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): -1.1559317
• LogD (pH = 7.4): -1.1559317
• Log P: -1.1559317
• Molar Refractivity: 87.588 cm^3
• Polarizability: 35.240993 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.39
• LOG S: -2.89
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4