(4aR,7aS)-1-(2-methoxyethyl)-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 369940
• 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)c2n(nc1)cccc2
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C17H22N4O4S/c1-25-9-8-19-6-7-20(16-12-26(23,24)11-15(16)19)17(22)13-10-18-21-5-3-2-4-14(13)21/h2-5,10,15-16H,6-9,11-12H2,1H3/t15-,16+/m1/s1
• InChIKey: SQVGYOIIQIPMIR-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-methoxyethyl)-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-(2-methoxyethyl)-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(2-methoxyethyl)-4-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.6962122
• LogD (pH = 7.4): -0.6198553
• Log P: -0.61878955
• Molar Refractivity: 106.8855 cm^3
• Polarizability: 38.3529 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: -1.09
• LOG S: -2.34
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4