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

• ChemBase ID: 714289
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3n[nH]cc3)CCN([C@@H]2C1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1)c1n[nH]cc1
• InChI: InChI=1S/C17H20N4O3S/c22-17(14-6-7-18-19-14)21-9-8-20(10-13-4-2-1-3-5-13)15-11-25(23,24)12-16(15)21/h1-7,15-16H,8-12H2,(H,18,19)/t15-,16+/m1/s1
• InChIKey: BGQBWRCWNGPLIQ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.285413
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2308135
• LogD (pH = 7.4): 0.31106153
• Log P: 0.3127562
• Molar Refractivity: 93.8501 cm^3
• Polarizability: 36.745106 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: -0.79
• LOG S: -2.46
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3