(4aR,7aS)-1-ethyl-4-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 489241
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3nc4n(c3)cccc4)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C18H24N4O3S/c1-2-20-9-10-22(16-13-26(24,25)12-15(16)20)18(23)7-6-14-11-21-8-4-3-5-17(21)19-14/h3-5,8,11,15-16H,2,6-7,9-10,12-13H2,1H3/t15-,16+/m1/s1
• InChIKey: KUKVKYNHMKBKOC-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-ethyl-4-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-ethyl-4-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-ethyl-4-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5779027
• LogD (pH = 7.4): -0.69013315
• Log P: -0.65998966
• Molar Refractivity: 98.7777 cm^3
• Polarizability: 39.024498 Å^3
• Polar Surface Area: 74.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.86
• LOG S: -2.68
• Polar Surface Area: 74.99 Å^2
• Rotatable Bonds: 4