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

• ChemBase ID: 489784
• Molecular Formular: C16H18N4O4S
• Molecular Mass: 362.40352
• Monoisotopic Mass: 362.10487608
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1[C@@H]2[C@H](N(C(=O)C)CC1)CS(=O)(=O)C2
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C)c1nc2n(c1)cccc2
• InChI: InChI=1S/C16H18N4O4S/c1-11(21)19-6-7-20(14-10-25(23,24)9-13(14)19)16(22)12-8-18-5-3-2-4-15(18)17-12/h2-5,8,13-14H,6-7,9-10H2,1H3/t13-,14+/m1/s1
• InChIKey: SQJGDJXLTBGAKH-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7071799
• LogD (pH = 7.4): -1.7027596
• Log P: -1.702703
• Molar Refractivity: 89.6997 cm^3
• Polarizability: 34.91051 Å^3
• Polar Surface Area: 92.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.37
• LOG S: -1.98
• Polar Surface Area: 92.06 Å^2
• Rotatable Bonds: 1