(4aR,7aS)-1-propyl-4-(pyrazine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 836319
• Molecular Formular: C14H20N4O3S
• Molecular Mass: 324.3986
• Monoisotopic Mass: 324.12561152
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nccnc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnccn1
• InChI: InChI=1S/C14H20N4O3S/c1-2-5-17-6-7-18(13-10-22(20,21)9-12(13)17)14(19)11-8-15-3-4-16-11/h3-4,8,12-13H,2,5-7,9-10H2,1H3/t12-,13+/m1/s1
• InChIKey: VGBAXPOXEFEXEP-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-propyl-4-(pyrazine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-propyl-4-(pyrazine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-propyl-4-(2-pyrazinylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.4335552
• LogD (pH = 7.4): -1.2743741
• Log P: -1.2719154
• Molar Refractivity: 80.5089 cm^3
• Polarizability: 32.27024 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.79
• LOG S: -2.2
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3