(4aS,7aR)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 779822
• Molecular Formular: C17H21N3O3S2
• Molecular Mass: 379.49694
• Monoisotopic Mass: 379.10243355
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3nc4c(s3)cccc4)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C17H21N3O3S2/c1-19-8-9-20(14-11-25(22,23)10-13(14)19)17(21)7-6-16-18-12-4-2-3-5-15(12)24-16/h2-5,13-14H,6-11H2,1H3/t13-,14+/m1/s1
• InChIKey: DIBGLGIFBFJWRE-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.21659076
• LogD (pH = 7.4): 0.32721028
• Log P: 0.32881927
• Molar Refractivity: 95.0706 cm^3
• Polarizability: 39.50721 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: 1.47
• LOG S: -3.22
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3