(4aS,7aR)-1-[2-(furan-2-yl)-2-oxoacetyl]-4-(2-hydroxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 581132
• Molecular Formular: C14H18N2O6S
• Molecular Mass: 342.36752
• Monoisotopic Mass: 342.08855731
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C(=O)c3occc3)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C14H18N2O6S/c17-6-5-15-3-4-16(11-9-23(20,21)8-10(11)15)14(19)13(18)12-2-1-7-22-12/h1-2,7,10-11,17H,3-6,8-9H2/t10-,11+/m1/s1
• InChIKey: QCXFXFMFOPPZJU-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[2-(furan-2-yl)-2-oxoacetyl]-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[2-(furan-2-yl)-2-oxoacetyl]-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 1-(2-furyl)-2-[(4aS*,7aR*)-4-(2-hydroxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592457
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8816751
• LogD (pH = 7.4): -1.8720716
• Log P: -1.8719479
• Molar Refractivity: 79.5468 cm^3
• Polarizability: 31.933437 Å^3
• Polar Surface Area: 108.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.86
• LOG S: -1.42
• Polar Surface Area: 108.13 Å^2
• Rotatable Bonds: 4