(4aS,7aR)-1-(4-ethylbenzoyl)-4-(3-methylbutanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 548234
• Molecular Formular: C20H28N2O4S
• Molecular Mass: 392.51232
• Monoisotopic Mass: 392.17697839
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(cc3)CC)CCN([C@@H]2C1)C(=O)CC(C)C
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CC(C)C
• InChI: InChI=1S/C20H28N2O4S/c1-4-15-5-7-16(8-6-15)20(24)22-10-9-21(19(23)11-14(2)3)17-12-27(25,26)13-18(17)22/h5-8,14,17-18H,4,9-13H2,1-3H3/t17-,18+/m1/s1
• InChIKey: FROUWEGZRLCZQI-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5152563
• LogD (pH = 7.4): 1.5152568
• Log P: 1.5152568
• Molar Refractivity: 103.612 cm^3
• Polarizability: 40.979744 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.49
• LOG S: -3.33
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 4