(4aS,7aR)-1-(3-methoxybenzenesulfonyl)-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 702476
• Molecular Formular: C16H24N2O5S2
• Molecular Mass: 388.50216
• Monoisotopic Mass: 388.11266388
• SMILES: S(=O)(=O)(N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)CCC)c1cc(OC)ccc1
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)S(=O)(=O)c1cccc(c1)OC
• InChI: InChI=1S/C16H24N2O5S2/c1-3-7-17-8-9-18(16-12-24(19,20)11-15(16)17)25(21,22)14-6-4-5-13(10-14)23-2/h4-6,10,15-16H,3,7-9,11-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: KULGUTWKCFKRCA-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(3-methoxybenzenesulfonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(3-methoxybenzenesulfonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(3-methoxyphenyl)sulfonyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.3123191
• LogD (pH = 7.4): 0.3744459
• Log P: 0.37529832
• Molar Refractivity: 94.7374 cm^3
• Polarizability: 39.009182 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.54
• LOG S: -3.19
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4