(4aR,7aS)-1-(2-methylpropyl)-4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 750310
• Molecular Formular: C17H27N5O3S
• Molecular Mass: 381.49298
• Monoisotopic Mass: 381.18346075
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1[C@@H]2[C@H](N(CC1)CC(C)C)CS(=O)(=O)C2
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1nnc2n1CCCC2)C
• InChI: InChI=1S/C17H27N5O3S/c1-12(2)9-20-7-8-21(14-11-26(24,25)10-13(14)20)17(23)16-19-18-15-5-3-4-6-22(15)16/h12-14H,3-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: ZASGIZFNXWMTHX-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-methylpropyl)-4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-methylpropyl)-4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-isobutyl-4-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.86561966
• LogD (pH = 7.4): -0.5465622
• Log P: -0.54051244
• Molar Refractivity: 99.1482 cm^3
• Polarizability: 38.335186 Å^3
• Polar Surface Area: 88.4 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: -0.1
• LOG S: -3.21
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 3