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

• ChemBase ID: 347386
• Molecular Formular: C14H20N4O4S
• Molecular Mass: 340.398
• Monoisotopic Mass: 340.12052614
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nn(c3)C)C)CCN([C@@H]2C1)C(=O)C
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C14H20N4O4S/c1-9-11(6-16(3)15-9)14(20)18-5-4-17(10(2)19)12-7-23(21,22)8-13(12)18/h6,12-13H,4-5,7-8H2,1-3H3/t12-,13+/m1/s1
• InChIKey: YAONGMPBGGRKSX-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.3157709
• LogD (pH = 7.4): -2.3156285
• Log P: -2.3156266
• Molar Refractivity: 93.6882 cm^3
• Polarizability: 32.3237 Å^3
• Polar Surface Area: 92.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -2.08
• LOG S: -1.22
• Polar Surface Area: 92.58 Å^2
• Rotatable Bonds: 1