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

• ChemBase ID: 545436
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1cc(O)ccc1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)O
• InChI: InChI=1S/C16H22N2O5S/c1-23-9-16(20)18-6-5-17(8-12-3-2-4-13(19)7-12)14-10-24(21,22)11-15(14)18/h2-4,7,14-15,19H,5-6,8-11H2,1H3/t14-,15+/m0/s1
• InChIKey: PZAUCBLKCGKCPU-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[(3-hydroxyphenyl)methyl]-4-(2-methoxyacetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[(3-hydroxyphenyl)methyl]-4-(2-methoxyacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 3-{[(4aS*,7aR*)-4-(methoxyacetyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.416081
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.74355483
• LogD (pH = 7.4): -0.71373147
• Log P: -0.7091394
• Molar Refractivity: 88.2985 cm^3
• Polarizability: 35.55937 Å^3
• Polar Surface Area: 87.15 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: -0.31
• LOG S: -2.25
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4