(4aS,7aR)-1-(1H-1,3-benzodiazole-5-carbonyl)-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 389843
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4nc[nH]c4cc3)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C18H24N4O3S/c1-12(2)8-21-5-6-22(17-10-26(24,25)9-16(17)21)18(23)13-3-4-14-15(7-13)20-11-19-14/h3-4,7,11-12,16-17H,5-6,8-10H2,1-2H3,(H,19,20)/t16-,17+/m1/s1
• InChIKey: LEXYUAMBIDCYDN-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(1H-1,3-benzodiazole-5-carbonyl)-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(1H-1,3-benzodiazole-5-carbonyl)-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(1H-benzimidazol-5-ylcarbonyl)-4-isobutyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.745293
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.030774519
• LogD (pH = 7.4): 0.42003846
• Log P: 0.42881012
• Molar Refractivity: 98.5768 cm^3
• Polarizability: 40.143295 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.28
• LOG S: -3.49
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3