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

• ChemBase ID: 509554
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3ncccc3C)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ncccc1C
• InChI: InChI=1S/C17H26N4O3S/c1-13-5-4-6-18-14(13)9-20-7-8-21(10-17(22)19(2)3)16-12-25(23,24)11-15(16)20/h4-6,15-16H,7-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: PTSHEHYRGSTGCD-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aR,7aS)-4-[(3-methylpyridin-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-[(3-methylpyridin-2-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-[(3-methylpyridin-2-yl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.1188091
• LogD (pH = 7.4): -0.96502495
• Log P: -0.9627332
• Molar Refractivity: 95.6553 cm^3
• Polarizability: 38.4524 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.95
• LOG S: -1.07
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 4