(4aR,7aS)-1-acetyl-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 530184
• Molecular Formular: C16H18N4O4S
• Molecular Mass: 362.40352
• Monoisotopic Mass: 362.10487608
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(C(=O)C)CC2)CS(=O)(=O)C3)c2n(nc1)cccc2
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C16H18N4O4S/c1-11(21)18-6-7-19(15-10-25(23,24)9-14(15)18)16(22)12-8-17-20-5-3-2-4-13(12)20/h2-5,8,14-15H,6-7,9-10H2,1H3/t14-,15+/m1/s1
• InChIKey: FIMLPFSTITWWNO-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3449304
• LogD (pH = 7.4): -1.3449198
• Log P: -1.3449197
• Molar Refractivity: 100.1132 cm^3
• Polarizability: 35.53796 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: -1.45
• LOG S: -1.91
• Polar Surface Area: 92.06 Å^2
• Rotatable Bonds: 1