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

• ChemBase ID: 347512
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCn3cnc4c3cccc4)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C17H22N4O3S/c1-19-8-9-21(16-11-25(23,24)10-15(16)19)17(22)6-7-20-12-18-13-4-2-3-5-14(13)20/h2-5,12,15-16H,6-11H2,1H3/t15-,16+/m1/s1
• InChIKey: YFQOJPHZGAATPS-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9506591
• LogD (pH = 7.4): -0.5423229
• Log P: -0.53440386
• Molar Refractivity: 93.2571 cm^3
• Polarizability: 38.516163 Å^3
• Polar Surface Area: 75.51 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: 0.51
• LOG S: -2.28
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 3