(4aS,7aR)-1-(azepane-1-sulfonyl)-4-ethyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 774274
• Molecular Formular: C14H27N3O4S2
• Molecular Mass: 365.51188
• Monoisotopic Mass: 365.14429836
• SMILES: S(=O)(=O)(N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)CC)N1CCCCCC1
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C14H27N3O4S2/c1-2-15-9-10-17(14-12-22(18,19)11-13(14)15)23(20,21)16-7-5-3-4-6-8-16/h13-14H,2-12H2,1H3/t13-,14+/m1/s1
• InChIKey: BXHOIPWFLJHCNJ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(azepane-1-sulfonyl)-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(azepane-1-sulfonyl)-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(azepan-1-ylsulfonyl)-4-ethyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.8615425
• LogD (pH = 7.4): -0.81842476
• Log P: -0.81784636
• Molar Refractivity: 88.9123 cm^3
• Polarizability: 36.945557 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.33
• LOG S: -1.89
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 1