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

• ChemBase ID: 360006
• Molecular Formular: C18H27N3O3S
• Molecular Mass: 365.49028
• Monoisotopic Mass: 365.17731274
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3ccncc3)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1ccncc1)C
• InChI: InChI=1S/C18H27N3O3S/c1-14(2)11-20-9-10-21(17-13-25(23,24)12-16(17)20)18(22)4-3-15-5-7-19-8-6-15/h5-8,14,16-17H,3-4,9-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: LPSNVKAGESYDKE-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.26781237
• LogD (pH = 7.4): 0.33616734
• Log P: 0.34961355
• Molar Refractivity: 96.1618 cm^3
• Polarizability: 38.835403 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.12
• LOG S: -1.52
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 5