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

• ChemBase ID: 461297
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3ccncc3)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccncc1
• InChI: InChI=1S/C16H24N4O3S/c1-18(2)16(21)10-20-8-7-19(9-13-3-5-17-6-4-13)14-11-24(22,23)12-15(14)20/h3-6,14-15H,7-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: BOWQZRFXLQPDEA-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.7884276
• LogD (pH = 7.4): -1.5613955
• Log P: -1.5576265
• Molar Refractivity: 91.1363 cm^3
• Polarizability: 36.69043 Å^3
• Polar Surface Area: 73.82 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0
• Log P: -1.41
• LOG S: -0.58
• Polar Surface Area: 73.82 Å^2