(4aR,7aS)-1-methyl-4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 340816
• Molecular Formular: C16H22N6O3S
• Molecular Mass: 378.44928
• Monoisotopic Mass: 378.14740959
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nc4n(c(c3)C(C)C)ncn4)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C16H22N6O3S/c1-10(2)12-6-11(19-16-17-9-18-22(12)16)15(23)21-5-4-20(3)13-7-26(24,25)8-14(13)21/h6,9-10,13-14H,4-5,7-8H2,1-3H3/t13-,14+/m1/s1
• InChIKey: KFSCLHOYOHIVQF-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-methyl-4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 7-isopropyl-5-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.44662076
• LogD (pH = 7.4): -0.39030495
• Log P: -0.38953757
• Molar Refractivity: 107.2423 cm^3
• Polarizability: 37.05337 Å^3
• Polar Surface Area: 100.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -1.44
• LOG S: -2.04
• Polar Surface Area: 100.77 Å^2
• Rotatable Bonds: 2