(4aS,7aR)-1-{2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 408098
• Molecular Formular: C15H24N6O3S2
• Molecular Mass: 400.51946
• Monoisotopic Mass: 400.13513066
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CSc3nc(n[nH]3)N)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CSc1[nH]nc(n1)N)C
• InChI: InChI=1S/C15H24N6O3S2/c1-10(2)3-4-20-5-6-21(12-9-26(23,24)8-11(12)20)13(22)7-25-15-17-14(16)18-19-15/h3,11-12H,4-9H2,1-2H3,(H3,16,17,18,19)/t11-,12+/m1/s1
• InChIKey: WPZOKEMFUDCUJG-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-{2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-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-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 5-({2-[(4aS*,7aR*)-4-(3-methylbut-2-en-1-yl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}thio)-1H-1,2,4-triazol-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.448832
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.50976664
• LogD (pH = 7.4): -0.45226997
• Log P: -0.45144707
• Molar Refractivity: 103.7564 cm^3
• Polarizability: 39.708466 Å^3
• Polar Surface Area: 125.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.85
• LOG S: -2.85
• Polar Surface Area: 125.28 Å^2
• Rotatable Bonds: 5