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

• ChemBase ID: 469547
• Molecular Formular: C14H23N5O4S
• Molecular Mass: 357.42852
• Monoisotopic Mass: 357.14707524
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc(on3)C)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1noc(n1)C
• InChI: InChI=1S/C14H23N5O4S/c1-10-15-13(16-23-10)6-18-4-5-19(7-14(20)17(2)3)12-9-24(21,22)8-11(12)18/h11-12H,4-9H2,1-3H3/t11-,12+/m0/s1
• InChIKey: FDIUGAUHPDMMFX-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.7747439
• LogD (pH = 7.4): -1.7321116
• Log P: -1.7315401
• Molar Refractivity: 87.8607 cm^3
• Polarizability: 34.579617 Å^3
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: -1.27
• LOG S: -2.03
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 4