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

• ChemBase ID: 569571
• Molecular Formular: C18H24N2O5S
• Molecular Mass: 380.45856
• Monoisotopic Mass: 380.14059288
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3cc(ccc3)C)CCN([C@H]2C1)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C18H24N2O5S/c1-3-25-10-17(21)19-7-8-20(16-12-26(23,24)11-15(16)19)18(22)14-6-4-5-13(2)9-14/h4-6,9,15-16H,3,7-8,10-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: PMANCLRYSCWUQB-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.753834
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.17874925
• LogD (pH = 7.4): -0.1787491
• Log P: -0.1787491
• Molar Refractivity: 96.4365 cm^3
• Polarizability: 38.041077 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: -0.08
• LOG S: -3.21
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4