(4aS,7aR)-1-(2-butoxyacetyl)-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 381772
• Molecular Formular: C18H28N2O5S
• Molecular Mass: 384.49032
• Monoisotopic Mass: 384.17189301
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)COCCCC)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: CCCCOCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(o1)C
• InChI: InChI=1S/C18H28N2O5S/c1-3-4-9-24-11-18(21)20-8-7-19(10-15-6-5-14(2)25-15)16-12-26(22,23)13-17(16)20/h5-6,16-17H,3-4,7-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: ZZTRYTMTWPWBIL-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(2-butoxyacetyl)-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(2-butoxyacetyl)-4-[(5-methylfuran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(butoxyacetyl)-4-[(5-methyl-2-furyl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.753641
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.1288567
• LogD (pH = 7.4): 0.17747644
• Log P: 0.17813289
• Molar Refractivity: 97.7318 cm^3
• Polarizability: 39.110508 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.64
• LOG S: -3.4
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 7