(4aS,7aR)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 482860
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cnc(nc1)c1occc1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C18H24N4O3S/c1-2-5-21-6-7-22(16-13-26(23,24)12-15(16)21)11-14-9-19-18(20-10-14)17-4-3-8-25-17/h3-4,8-10,15-16H,2,5-7,11-13H2,1H3/t15-,16+/m1/s1
• InChIKey: ZFXFQLSIYIVCFJ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-{[2-(2-furyl)-5-pyrimidinyl]methyl}-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.025987122
• LogD (pH = 7.4): 0.85173446
• Log P: 0.8896487
• Molar Refractivity: 109.3319 cm^3
• Polarizability: 39.887756 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.3
• LOG S: -1.19
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5