(4aS,7aR)-1-(5-fluoropentyl)-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 770089
• Molecular Formular: C15H23FN4O2S
• Molecular Mass: 342.4321232
• Monoisotopic Mass: 342.15257522
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)CCCCCF
• Canonical SMILES: FCCCCCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C15H23FN4O2S/c16-5-2-1-3-8-19-9-10-20(15-17-6-4-7-18-15)14-12-23(21,22)11-13(14)19/h4,6-7,13-14H,1-3,5,8-12H2/t13-,14+/m0/s1
• InChIKey: YPAAFMLILISOGW-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(5-fluoropentyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(5-fluoropentyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(5-fluoropentyl)-4-pyrimidin-2-yloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.44058457
• LogD (pH = 7.4): 0.6823136
• Log P: 0.6864567
• Molar Refractivity: 86.8004 cm^3
• Polarizability: 33.94803 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.67
• LOG S: -2.12
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6