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

• ChemBase ID: 753725
• Molecular Formular: C16H27N5O3S
• Molecular Mass: 369.48228
• Monoisotopic Mass: 369.18346075
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3n(ccn3)CC)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: CCn1ccnc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C
• InChI: InChI=1S/C16H27N5O3S/c1-4-19-6-5-17-15(19)9-20-7-8-21(10-16(22)18(2)3)14-12-25(23,24)11-13(14)20/h5-6,13-14H,4,7-12H2,1-3H3/t13-,14+/m0/s1
• InChIKey: BVMDSODKTGEIJK-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.410564
• LogD (pH = 7.4): -1.8228443
• Log P: -1.8047736
• Molar Refractivity: 95.2203 cm^3
• Polarizability: 38.02947 Å^3
• Polar Surface Area: 78.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.64
• LOG S: -2.66
• Polar Surface Area: 78.75 Å^2
• Rotatable Bonds: 5