2-[(4aR,7aS)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase ID: 659554
• Molecular Formular: C15H25N5O4S
• Molecular Mass: 371.4551
• Monoisotopic Mass: 371.16272531
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc(on3)CC)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: CCc1onc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C
• InChI: InChI=1S/C15H25N5O4S/c1-4-14-16-13(17-24-14)7-19-5-6-20(8-15(21)18(2)3)12-10-25(22,23)9-11(12)19/h11-12H,4-10H2,1-3H3/t11-,12+/m0/s1
• InChIKey: CLRDZEGUEGVLAN-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aR,7aS)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(4aR,7aS)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• Synonyms: 2-[(4aR*,7aS*)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.1256342
• LogD (pH = 7.4): -1.0831397
• Log P: -1.0825701
• Molar Refractivity: 92.4876 cm^3
• Polarizability: 36.404125 Å^3
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: -0.74
• LOG S: -2.59
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 5