(4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[2-(1H-pyrazol-1-yl)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 564022
• Molecular Formular: C16H22N6O3S
• Molecular Mass: 378.44928
• Monoisotopic Mass: 378.14740959
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3nccc3)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C)Cn1cccn1
• InChI: InChI=1S/C16H22N6O3S/c1-12-13(18-11-17-12)7-20-5-6-22(15-10-26(24,25)9-14(15)20)16(23)8-21-4-2-3-19-21/h2-4,11,14-15H,5-10H2,1H3,(H,17,18)/t14-,15+/m1/s1
• InChIKey: BXAQNJWNXCEKNP-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[2-(1H-pyrazol-1-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-[2-(pyrazol-1-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(1H-pyrazol-1-ylacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055382
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9595222
• LogD (pH = 7.4): -2.2411423
• Log P: -2.1961164
• Molar Refractivity: 105.6903 cm^3
• Polarizability: 37.42854 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: -1.25
• LOG S: -2.2
• Polar Surface Area: 104.19 Å^2
• Rotatable Bonds: 4