(4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(2-phenoxyacetyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 785797
• Molecular Formular: C19H26N2O4S
• Molecular Mass: 378.48574
• Monoisotopic Mass: 378.16132832
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)COc3ccccc3)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)COc1ccccc1)C
• InChI: InChI=1S/C19H26N2O4S/c1-15(2)8-9-20-10-11-21(18-14-26(23,24)13-17(18)20)19(22)12-25-16-6-4-3-5-7-16/h3-8,17-18H,9-14H2,1-2H3/t17-,18+/m1/s1
• InChIKey: BOCWNBBLUNXQEE-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(2-phenoxyacetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(2-phenoxyacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-(phenoxyacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.517036
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.826843
• LogD (pH = 7.4): 0.9208831
• Log P: 0.922224
• Molar Refractivity: 100.3319 cm^3
• Polarizability: 40.169056 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.24
• LOG S: -3.87
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5