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

• ChemBase ID: 510227
• Molecular Formular: C14H20N4O3S
• Molecular Mass: 324.3986
• Monoisotopic Mass: 324.12561152
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)Cc1ncc[nH]1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ncc[nH]1)C1CC1
• InChI: InChI=1S/C14H20N4O3S/c19-14(10-1-2-10)18-6-5-17(7-13-15-3-4-16-13)11-8-22(20,21)9-12(11)18/h3-4,10-12H,1-2,5-9H2,(H,15,16)/t11-,12+/m0/s1
• InChIKey: JDIBUWRBHHCREH-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618166
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1332283
• LogD (pH = 7.4): -1.5222708
• Log P: -1.4969599
• Molar Refractivity: 79.5452 cm^3
• Polarizability: 32.20145 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.55
• LOG S: -2.41
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3