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

• ChemBase ID: 529888
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3cnccc3)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1cccnc1)C
• InChI: InChI=1S/C19H27N3O3S/c1-15(2)7-9-21-10-11-22(18-14-26(24,25)13-17(18)21)19(23)6-5-16-4-3-8-20-12-16/h3-4,7-8,12,17-18H,5-6,9-11,13-14H2,1-2H3/t17-,18+/m1/s1
• InChIKey: QNMZEECZBVJNED-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.25550085
• LogD (pH = 7.4): 0.46351168
• Log P: 0.4665565
• Molar Refractivity: 101.5358 cm^3
• Polarizability: 40.428898 Å^3
• Polar Surface Area: 70.58 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: 1.62
• LOG S: -2.04
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 5