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

• ChemBase ID: 347000
• Molecular Formular: C17H19N3O3S2
• Molecular Mass: 377.48106
• Monoisotopic Mass: 377.08678348
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3nc(sc3)Cc3ccccc3)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H19N3O3S2/c21-17(20-7-6-18-14-10-25(22,23)11-15(14)20)13-9-24-16(19-13)8-12-4-2-1-3-5-12/h1-5,9,14-15,18H,6-8,10-11H2/t14-,15+/m0/s1
• InChIKey: XRAGCXNGMVQPGC-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2072754
• LogD (pH = 7.4): 0.49428263
• Log P: 0.5172485
• Molar Refractivity: 94.6264 cm^3
• Polarizability: 37.65984 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.19
• LOG S: -3.1
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3