(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 512776
• Molecular Formular: C17H24N6O3S
• Molecular Mass: 392.47586
• Monoisotopic Mass: 392.16305966
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cn(nc3)C(C)C)CCN([C@@H]2C1)Cc1ncc[nH]1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ncc[nH]1)c1cnn(c1)C(C)C
• InChI: InChI=1S/C17H24N6O3S/c1-12(2)23-8-13(7-20-23)17(24)22-6-5-21(9-16-18-3-4-19-16)14-10-27(25,26)11-15(14)22/h3-4,7-8,12,14-15H,5-6,9-11H2,1-2H3,(H,18,19)/t14-,15+/m1/s1
• InChIKey: LVHJMNOKXGDVSS-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-4-(1-isopropylpyrazole-4-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(1H-imidazol-2-ylmethyl)-4-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618166
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8574799
• LogD (pH = 7.4): -1.2466427
• Log P: -1.2213386
• Molar Refractivity: 110.8873 cm^3
• Polarizability: 39.05268 Å^3
• Polar Surface Area: 104.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.94
• LOG S: -2.57
• Polar Surface Area: 104.19 Å^2
• Rotatable Bonds: 4