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

• ChemBase ID: 499441
• Molecular Formular: C18H23N5O3S
• Molecular Mass: 389.47192
• Monoisotopic Mass: 389.15216062
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3ncccc3)CCN([C@H]2C1)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1
• InChI: InChI=1S/C18H23N5O3S/c1-2-21-8-7-20-17(21)11-22-9-10-23(16-13-27(25,26)12-15(16)22)18(24)14-5-3-4-6-19-14/h3-8,15-16H,2,9-13H2,1H3/t15-,16+/m0/s1
• InChIKey: GFLGWQBFXQOCAU-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.2144582
• LogD (pH = 7.4): -0.6909999
• Log P: -0.6739198
• Molar Refractivity: 99.9329 cm^3
• Polarizability: 39.468285 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.3
• LOG S: -3.09
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 4