(4aS,7aR)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 586450
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1c2c(non2)ccc1
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc2c1non2)C
• InChI: InChI=1S/C18H24N4O3S/c1-13(2)6-7-21-8-9-22(17-12-26(23,24)11-16(17)21)10-14-4-3-5-15-18(14)20-25-19-15/h3-6,16-17H,7-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: FCQOZDABSTUJGB-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 4-{[(4aS*,7aR*)-4-(3-methyl-2-buten-1-yl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.4006029
• LogD (pH = 7.4): 1.2206422
• Log P: 1.2529219
• Molar Refractivity: 100.788 cm^3
• Polarizability: 40.59644 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 0
• Log P: 1.73
• LOG S: -2.41