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

• ChemBase ID: 729547
• Molecular Formular: C17H19N3O4S2
• Molecular Mass: 393.48046
• Monoisotopic Mass: 393.0816981
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4scnc4cc3)CCN([C@@H]2C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C17H19N3O4S2/c1-2-16(21)19-5-6-20(14-9-26(23,24)8-13(14)19)17(22)11-3-4-12-15(7-11)25-10-18-12/h3-4,7,10,13-14H,2,5-6,8-9H2,1H3/t13-,14+/m1/s1
• InChIKey: AJXAYCNGODEKTB-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.034168348
• LogD (pH = 7.4): -0.03409602
• Log P: -0.0340951
• Molar Refractivity: 95.8909 cm^3
• Polarizability: 39.032303 Å^3
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.59
• LOG S: -2.88
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 2