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

• ChemBase ID: 460365
• Molecular Formular: C12H18N4O5S
• Molecular Mass: 330.36012
• Monoisotopic Mass: 330.0997907
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1ncon1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nocn1
• InChI: InChI=1S/C12H18N4O5S/c1-20-5-12(17)16-3-2-15(4-11-13-8-21-14-11)9-6-22(18,19)7-10(9)16/h8-10H,2-7H2,1H3/t9-,10+/m0/s1
• InChIKey: AZYQQPPTWSDIEV-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.766748
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -2.0895894
• LogD (pH = 7.4): -2.0893428
• Log P: -2.0893397
• Molar Refractivity: 76.4444 cm^3
• Polarizability: 30.239048 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: -1.19
• LOG S: -1.9
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 4