(4aS,7aR)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 662122
• Molecular Formular: C15H22N4O4S
• Molecular Mass: 354.42458
• Monoisotopic Mass: 354.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nonc3C)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1nonc1C)C
• InChI: InChI=1S/C15H22N4O4S/c1-10(2)4-5-18-6-7-19(13-9-24(21,22)8-12(13)18)15(20)14-11(3)16-23-17-14/h4,12-13H,5-9H2,1-3H3/t12-,13+/m1/s1
• InChIKey: UDNZZDNTVCOHEO-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.67439586
• LogD (pH = 7.4): -0.63496596
• Log P: -0.63443935
• Molar Refractivity: 89.6304 cm^3
• Polarizability: 34.4379 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.25
• LOG S: -2.85
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 3