propyl (4aR,7aS)-4-[(1-ethyl-1H-imidazol-2-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxylate

• ChemBase ID: 489834
• Molecular Formular: C16H26N4O4S
• Molecular Mass: 370.46704
• Monoisotopic Mass: 370.16747633
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)OCCC)CCN([C@H]2C1)Cc1n(ccn1)CC
• Canonical SMILES: CCCOC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nccn1CC
• InChI: InChI=1S/C16H26N4O4S/c1-3-9-24-16(21)20-8-7-19(10-15-17-5-6-18(15)4-2)13-11-25(22,23)12-14(13)20/h5-6,13-14H,3-4,7-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: KDEHCHIVEBNFNF-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl (4aR,7aS)-4-[(1-ethyl-1H-imidazol-2-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC Traditional name: propyl (4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• Synonyms: propyl (4aR*,7aS*)-4-[(1-ethyl-1H-imidazol-2-yl)methyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxylate 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7382961
• LogD (pH = 7.4): -0.21473707
• Log P: -0.19765063
• Molar Refractivity: 92.6875 cm^3
• Polarizability: 37.229088 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.02
• LOG S: -1.76
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 6