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

• ChemBase ID: 668383
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3n(ccn3)CC)CCN2Cc2ccncc2)C1
• Canonical SMILES: CCn1ccnc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1
• InChI: InChI=1S/C18H25N5O2S/c1-2-21-8-7-20-18(21)12-23-10-9-22(11-15-3-5-19-6-4-15)16-13-26(24,25)14-17(16)23/h3-8,16-17H,2,9-14H2,1H3/t16-,17+/m1/s1
• InChIKey: VRNFYVKSDGHBKO-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.1845036
• LogD (pH = 7.4): -0.43864122
• Log P: -0.41636574
• Molar Refractivity: 99.9758 cm^3
• Polarizability: 39.94716 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.27
• LOG S: 0.42
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5