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

• ChemBase ID: 552874
• Molecular Formular: C14H22N4O3S
• Molecular Mass: 326.41448
• Monoisotopic Mass: 326.14126158
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)CCCOC
• Canonical SMILES: COCCCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C14H22N4O3S/c1-21-9-3-6-17-7-8-18(14-15-4-2-5-16-14)13-11-22(19,20)10-12(13)17/h2,4-5,12-13H,3,6-11H2,1H3/t12-,13+/m0/s1
• InChIKey: GQXJXQVZFYAJJJ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.7555423
• LogD (pH = 7.4): -0.52728516
• Log P: -0.5234399
• Molar Refractivity: 83.9981 cm^3
• Polarizability: 33.086575 Å^3
• Polar Surface Area: 75.63 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: 0.54
• LOG S: -1.03
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5