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

• ChemBase ID: 699074
• Molecular Formular: C15H22N4O3S
• Molecular Mass: 338.42518
• Monoisotopic Mass: 338.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nccnc3)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnccn1)C
• InChI: InChI=1S/C15H22N4O3S/c1-11(2)8-18-5-6-19(14-10-23(21,22)9-13(14)18)15(20)12-7-16-3-4-17-12/h3-4,7,11,13-14H,5-6,8-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: GFIBUGVLCGXAGM-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.1930263
• LogD (pH = 7.4): -0.91201186
• Log P: -0.9069426
• Molar Refractivity: 84.9805 cm^3
• Polarizability: 34.100143 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: -0.45
• LOG S: -2.59
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3