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

• ChemBase ID: 462960
• Molecular Formular: C16H25N5O3S
• Molecular Mass: 367.4664
• Monoisotopic Mass: 367.16781069
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cnc(nc3)C)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnc(nc1)C
• InChI: InChI=1S/C16H25N5O3S/c1-12-17-6-13(7-18-12)8-20-4-5-21(9-16(22)19(2)3)15-11-25(23,24)10-14(15)20/h6-7,14-15H,4-5,8-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: HPVARRPSJIHKSW-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aR,7aS)-4-[(2-methylpyrimidin-5-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-[(2-methylpyrimidin-5-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-[(2-methylpyrimidin-5-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): -1.7552103
• LogD (pH = 7.4): -1.6503544
• Log P: -1.6488396
• Molar Refractivity: 94.5819 cm^3
• Polarizability: 37.588882 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -2.19
• LOG S: -1.32
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4