(4aS,7aR)-1-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-4-ethyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 738085
• Molecular Formular: C15H24N4O3S
• Molecular Mass: 340.44106
• Monoisotopic Mass: 340.15691165
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3c(c(nc3)C)C)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cn1cnc(c1C)C
• InChI: InChI=1S/C15H24N4O3S/c1-4-17-5-6-19(14-9-23(21,22)8-13(14)17)15(20)7-18-10-16-11(2)12(18)3/h10,13-14H,4-9H2,1-3H3/t13-,14+/m1/s1
• InChIKey: DATYXRPBMXMILF-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[2-(4,5-dimethylimidazol-1-yl)acetyl]-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-4-ethyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.14
• LOG S: -3.11
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0

JChem

• Molar Refractivity: 87.0918 cm^3
• Polarizability: 34.598213 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.594483
• LogD (pH = 7.4): -1.6390134
• Log P: -1.4884053