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

• ChemBase ID: 829463
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnccc3)CCN([C@@H]2C1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCc1ccccc1)c1cccnc1
• InChI: InChI=1S/C20H23N3O3S/c24-20(17-7-4-9-21-13-17)23-12-11-22(10-8-16-5-2-1-3-6-16)18-14-27(25,26)15-19(18)23/h1-7,9,13,18-19H,8,10-12,14-15H2/t18-,19+/m1/s1
• InChIKey: XCHNIHULRJIBCW-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5117932
• LogD (pH = 7.4): 0.6908933
• Log P: 0.6937107
• Molar Refractivity: 103.1328 cm^3
• Polarizability: 40.766197 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.49
• LOG S: -2.43
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 4