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

• ChemBase ID: 571119
• Molecular Formular: C14H20N4O4S
• Molecular Mass: 340.398
• Monoisotopic Mass: 340.12052614
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nc[nH]3)C)CCN([C@@H]2C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C14H20N4O4S/c1-3-12(19)17-4-5-18(11-7-23(21,22)6-10(11)17)14(20)13-9(2)15-8-16-13/h8,10-11H,3-7H2,1-2H3,(H,15,16)/t10-,11+/m1/s1
• InChIKey: JBZVDRJQSPAJHH-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.912231
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.371489
• LogD (pH = 7.4): -2.2435098
• Log P: -2.2414198
• Molar Refractivity: 82.244 cm^3
• Polarizability: 32.409454 Å^3
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.36
• LOG S: -1.83
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 2