(4aS,7aR)-1-(6-hydroxyhexyl)-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 560595
• Molecular Formular: C16H26N4O3S
• Molecular Mass: 354.46764
• Monoisotopic Mass: 354.17256171
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)CCCCCCO
• Canonical SMILES: OCCCCCCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C16H26N4O3S/c21-11-4-2-1-3-8-19-9-10-20(16-17-6-5-7-18-16)15-13-24(22,23)12-14(15)19/h5-7,14-15,21H,1-4,8-13H2/t14-,15+/m0/s1
• InChIKey: BUJRLGOLKCEPIZ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(6-hydroxyhexyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(6-hydroxyhexyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 6-[(4aS*,7aR*)-6,6-dioxido-4-pyrimidin-2-ylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]hexan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.843943
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.09917218
• LogD (pH = 7.4): 0.23351151
• Log P: 0.2399336
• Molar Refractivity: 93.0935 cm^3
• Polarizability: 36.681393 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.97
• LOG S: -1.6
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 7