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

• ChemBase ID: 725490
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc2n1ncc2
• InChI: InChI=1S/C16H20N4O3S/c1-2-18-8-9-19(15-11-24(22,23)10-14(15)18)16(21)13-5-3-4-12-6-7-17-20(12)13/h3-7,14-15H,2,8-11H2,1H3/t14-,15+/m1/s1
• InChIKey: NHANPOJMKKPYBE-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.4164836
• LogD (pH = 7.4): -0.296766
• Log P: -0.29500496
• Molar Refractivity: 100.4681 cm^3
• Polarizability: 35.79531 Å^3
• Polar Surface Area: 74.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.3
• LOG S: -2.79
• Polar Surface Area: 74.99 Å^2
• Rotatable Bonds: 2