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

• ChemBase ID: 750728
• Molecular Formular: C17H19N3O3S2
• Molecular Mass: 377.48106
• Monoisotopic Mass: 377.08678348
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncsc3)CCN([C@@H]2C1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1)c1cscn1
• InChI: InChI=1S/C17H19N3O3S2/c21-17(14-9-24-12-18-14)20-7-6-19(8-13-4-2-1-3-5-13)15-10-25(22,23)11-16(15)20/h1-5,9,12,15-16H,6-8,10-11H2/t15-,16+/m1/s1
• InChIKey: AIFIAGUXVTWTTF-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5992115
• LogD (pH = 7.4): 0.666437
• Log P: 0.667365
• Molar Refractivity: 95.3711 cm^3
• Polarizability: 37.736675 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.48
• LOG S: -2.36
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3