(4aS,7aR)-1-{imidazo[1,2-a]pyridine-3-carbonyl}-4-(2-methoxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 510637
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CCOC)n2c(nc1)cccc2
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc2n1cccc2
• InChI: InChI=1S/C17H22N4O4S/c1-25-9-8-19-6-7-21(15-12-26(23,24)11-14(15)19)17(22)13-10-18-16-4-2-3-5-20(13)16/h2-5,10,14-15H,6-9,11-12H2,1H3/t14-,15+/m1/s1
• InChIKey: QJGJBJCKJJNFJR-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.5860608
• LogD (pH = 7.4): -1.4444754
• Log P: -1.442422
• Molar Refractivity: 96.7215 cm^3
• Polarizability: 37.71563 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.73
• LOG S: -2.65
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4