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

• ChemBase ID: 651845
• Molecular Formular: C14H23N5O3S
• Molecular Mass: 341.42912
• Monoisotopic Mass: 341.15216062
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3ncc[nH]3)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: CN(C(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1[nH]ccn1)C
• InChI: InChI=1S/C14H23N5O3S/c1-17(2)14(20)8-19-6-5-18(7-13-15-3-4-16-13)11-9-23(21,22)10-12(11)19/h3-4,11-12H,5-10H2,1-2H3,(H,15,16)/t11-,12+/m0/s1
• InChIKey: CPBOJOZYFPXUGL-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618166
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0859625
• LogD (pH = 7.4): -2.4114988
• Log P: -2.3852577
• Molar Refractivity: 85.575 cm^3
• Polarizability: 34.444263 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.41
• LOG S: -1.79
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 4