(4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-(pyridazine-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 537613
• Molecular Formular: C14H19N5O4S
• Molecular Mass: 353.39676
• Monoisotopic Mass: 353.11577511
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1nnccc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccnn1)N(C)C
• InChI: InChI=1S/C14H19N5O4S/c1-17(2)14(21)19-7-6-18(11-8-24(22,23)9-12(11)19)13(20)10-4-3-5-15-16-10/h3-5,11-12H,6-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: NPQQKELDPBTSTI-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-(pyridazine-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC Traditional name: (4aR,7aS)-N,N-dimethyl-6,6-dioxo-4-(pyridazine-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• Synonyms: (4aR*,7aS*)-N,N-dimethyl-4-(3-pyridazinylcarbonyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.572644
• LogD (pH = 7.4): -2.5726423
• Log P: -2.5726423
• Molar Refractivity: 85.9978 cm^3
• Polarizability: 33.208553 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -2.5
• LOG S: -0.95
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 1