(4aS,7aR)-1-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 834568
• Molecular Formular: C15H24N4O4S2
• Molecular Mass: 388.50546
• Monoisotopic Mass: 388.12389727
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CSc3oc(nn3)C)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CSc1nnc(o1)C)C
• InChI: InChI=1S/C15H24N4O4S2/c1-10(2)6-18-4-5-19(13-9-25(21,22)8-12(13)18)14(20)7-24-15-17-16-11(3)23-15/h10,12-13H,4-9H2,1-3H3/t12-,13+/m1/s1
• InChIKey: MWDRATHGUGDCEY-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-isobutyl-4-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.63693
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.2096808
• LogD (pH = 7.4): -0.93629295
• Log P: -0.93140996
• Molar Refractivity: 96.2408 cm^3
• Polarizability: 37.967045 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.28
• LOG S: -3.58
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 5