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

• ChemBase ID: 511867
• Molecular Formular: C18H33N3O3S
• Molecular Mass: 371.53792
• Monoisotopic Mass: 371.22426293
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2CC(=O)N(C)C)CCC1CCCCC1
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCC1CCCCC1
• InChI: InChI=1S/C18H33N3O3S/c1-19(2)18(22)12-21-11-10-20(9-8-15-6-4-3-5-7-15)16-13-25(23,24)14-17(16)21/h15-17H,3-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: VZICPGRMEAILPC-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6837569
• LogD (pH = 7.4): 0.35709253
• Log P: 0.416471
• Molar Refractivity: 99.1036 cm^3
• Polarizability: 40.14536 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.6
• LOG S: -3.27
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 5