(4aR,7aS)-1-acetyl-4-(4-methyl-1H-imidazole-5-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 630944
• Molecular Formular: C13H18N4O4S
• Molecular Mass: 326.37142
• Monoisotopic Mass: 326.10487608
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nc[nH]3)C)CCN([C@@H]2C1)C(=O)C
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C13H18N4O4S/c1-8-12(15-7-14-8)13(19)17-4-3-16(9(2)18)10-5-22(20,21)6-11(10)17/h7,10-11H,3-6H2,1-2H3,(H,14,15)/t10-,11+/m1/s1
• InChIKey: GRNVLAYGSRSJHR-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-acetyl-4-(4-methyl-1H-imidazole-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-acetyl-4-(5-methyl-3H-imidazole-4-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-acetyl-4-[(4-methyl-1H-imidazol-5-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.912231
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0720248
• LogD (pH = 7.4): -2.9440458
• Log P: -2.9419556
• Molar Refractivity: 77.6171 cm^3
• Polarizability: 30.58883 Å^3
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.89
• LOG S: -1.28
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 1