(4aR,7aS)-1-(2-methoxyethyl)-4-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 759019
• Molecular Formular: C16H26N4O4S
• Molecular Mass: 370.46704
• Monoisotopic Mass: 370.16747633
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3n(ncc3)C)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1ccnn1C
• InChI: InChI=1S/C16H26N4O4S/c1-18-13(5-6-17-18)3-4-16(21)20-8-7-19(9-10-24-2)14-11-25(22,23)12-15(14)20/h5-6,14-15H,3-4,7-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: DWIPQBHOVWLNEL-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-methoxyethyl)-4-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-methoxyethyl)-4-[3-(2-methylpyrazol-3-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(2-methoxyethyl)-4-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.633304
• LogD (pH = 7.4): -1.5334721
• Log P: -1.5320389
• Molar Refractivity: 104.5529 cm^3
• Polarizability: 37.224213 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.11
• LOG S: -2.26
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 6