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

• ChemBase ID: 659480
• Molecular Formular: C17H20N2O4S
• Molecular Mass: 348.4167
• Monoisotopic Mass: 348.11437813
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1oc2c(c1)cccc2
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C17H20N2O4S/c1-12(20)19-7-6-18(15-10-24(21,22)11-16(15)19)9-14-8-13-4-2-3-5-17(13)23-14/h2-5,8,15-16H,6-7,9-11H2,1H3/t15-,16+/m0/s1
• InChIKey: PPKBDMVMBMKJBI-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2924568
• LogD (pH = 7.4): -0.15440527
• Log P: -0.15232803
• Molar Refractivity: 88.5828 cm^3
• Polarizability: 36.735355 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.03
• LOG S: -2.62
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 2