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

• ChemBase ID: 519054
• Molecular Formular: C17H27N5O4S
• Molecular Mass: 397.49238
• Monoisotopic Mass: 397.17837537
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3c(c(nc3)C)C)CCN([C@@H]2C1)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cn1cnc(c1C)C
• InChI: InChI=1S/C17H27N5O4S/c1-12-13(2)21(11-18-12)8-17(24)22-6-5-20(7-16(23)19(3)4)14-9-27(25,26)10-15(14)22/h11,14-15H,5-10H2,1-4H3/t14-,15+/m1/s1
• InChIKey: LNLAOJSNJPMSTO-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aR,7aS)-4-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(4aR,7aS)-4-[2-(4,5-dimethylimidazol-1-yl)acetyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• Synonyms: 2-[(4aR*,7aS*)-4-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-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): -3.6859808
• LogD (pH = 7.4): -2.8751917
• Log P: -2.7268205
• Molar Refractivity: 100.0434 cm^3
• Polarizability: 39.53738 Å^3
• Polar Surface Area: 95.82 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: -0.66
• LOG S: -2.84
• Polar Surface Area: 95.82 Å^2
• Rotatable Bonds: 4