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

• ChemBase ID: 398234
• Molecular Formular: C13H18N4O5S
• Molecular Mass: 342.37082
• Monoisotopic Mass: 342.0997907
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3n[nH]cc3)CCN([C@@H]2C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc[nH]n1
• InChI: InChI=1S/C13H18N4O5S/c1-22-6-12(18)16-4-5-17(13(19)9-2-3-14-15-9)11-8-23(20,21)7-10(11)16/h2-3,10-11H,4-8H2,1H3,(H,14,15)/t10-,11+/m1/s1
• InChIKey: PTOCTDCAAORUKN-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.285287
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.358953
• LogD (pH = 7.4): -2.3595052
• Log P: -2.3589442
• Molar Refractivity: 79.9621 cm^3
• Polarizability: 31.412888 Å^3
• Polar Surface Area: 112.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -3.17
• LOG S: -0.3
• Polar Surface Area: 112.67 Å^2
• Rotatable Bonds: 3