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

• ChemBase ID: 696632
• Molecular Formular: C16H24N4O5S
• Molecular Mass: 384.45056
• Monoisotopic Mass: 384.14674089
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)COC)CCN2C(=O)CCn2nccc2C)C1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCn1nccc1C
• InChI: InChI=1S/C16H24N4O5S/c1-12-3-5-17-20(12)6-4-15(21)18-7-8-19(16(22)9-25-2)14-11-26(23,24)10-13(14)18/h3,5,13-14H,4,6-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: NPJSRXLBPCZQKP-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.766462
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.3645284
• LogD (pH = 7.4): -2.3641489
• Log P: -2.3641438
• Molar Refractivity: 104.2276 cm^3
• Polarizability: 36.990444 Å^3
• Polar Surface Area: 101.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.06
• LOG S: -2.41
• Polar Surface Area: 101.81 Å^2
• Rotatable Bonds: 5