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

• ChemBase ID: 498910
• Molecular Formular: C15H16Cl2N2O4S
• Molecular Mass: 391.26954
• Monoisotopic Mass: 390.02078336
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(c(Cl)ccc3)Cl)CCN([C@@H]2C1)C(=O)C
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C15H16Cl2N2O4S/c1-9(20)18-5-6-19(13-8-24(22,23)7-12(13)18)15(21)10-3-2-4-11(16)14(10)17/h2-4,12-13H,5-8H2,1H3/t12-,13+/m1/s1
• InChIKey: OXUIUNQNRVNACX-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3332323
• LogD (pH = 7.4): 0.33323246
• Log P: 0.33323246
• Molar Refractivity: 89.8029 cm^3
• Polarizability: 35.818413 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.87
• LOG S: -2.79
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 1