(4aS,7aR)-1-(2-methylfuran-3-carbonyl)-4-(pyridine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 756161
• Molecular Formular: C18H19N3O5S
• Molecular Mass: 389.42556
• Monoisotopic Mass: 389.10454172
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(occ3)C)CCN([C@@H]2C1)C(=O)c1ncccc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccoc1C)c1ccccn1
• InChI: InChI=1S/C18H19N3O5S/c1-12-13(5-9-26-12)17(22)20-7-8-21(16-11-27(24,25)10-15(16)20)18(23)14-4-2-3-6-19-14/h2-6,9,15-16H,7-8,10-11H2,1H3/t15-,16+/m0/s1
• InChIKey: SYFZEOOCEDXYQY-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(2-methylfuran-3-carbonyl)-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(2-methylfuran-3-carbonyl)-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(2-methyl-3-furoyl)-4-(2-pyridinylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5127129
• LogD (pH = 7.4): -0.51269794
• Log P: -0.5126977
• Molar Refractivity: 95.998 cm^3
• Polarizability: 37.24508 Å^3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.82
• LOG S: -2.65
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 2