(4aR,7aS)-1-benzyl-4-(5-methylpyrazine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 859348
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncc(nc3)C)CCN([C@@H]2C1)Cc1ccccc1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C19H22N4O3S/c1-14-9-21-16(10-20-14)19(24)23-8-7-22(11-15-5-3-2-4-6-15)17-12-27(25,26)13-18(17)23/h2-6,9-10,17-18H,7-8,11-13H2,1H3/t17-,18+/m1/s1
• InChIKey: DNNILMASQDECQE-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-benzyl-4-(5-methylpyrazine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-benzyl-4-(5-methylpyrazine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-benzyl-4-[(5-methyl-2-pyrazinyl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.3698108
• LogD (pH = 7.4): -0.2964231
• Log P: -0.29540247
• Molar Refractivity: 100.4404 cm^3
• Polarizability: 39.896824 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.21
• LOG S: -3.51
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3