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

• ChemBase ID: 864962
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nc(ccc3)C)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1
• InChI: InChI=1S/C19H22N4O3S/c1-14-3-2-4-16(21-14)19(24)23-10-9-22(11-15-5-7-20-8-6-15)17-12-27(25,26)13-18(17)23/h2-8,17-18H,9-13H2,1H3/t17-,18+/m1/s1
• InChIKey: PNRGQLYOIOVZGI-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(6-methylpyridine-2-carbonyl)-4-(pyridin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(6-methylpyridine-2-carbonyl)-4-(pyridin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(6-methyl-2-pyridinyl)carbonyl]-4-(4-pyridinylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.3464232
• LogD (pH = 7.4): -0.2960831
• Log P: -0.29540247
• Molar Refractivity: 100.4404 cm^3
• Polarizability: 39.88908 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: -0.6
• LOG S: -1.51
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3