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

• ChemBase ID: 542543
• Molecular Formular: C14H16N4O4S3
• Molecular Mass: 400.49624
• Monoisotopic Mass: 400.03336801
• SMILES: S(=O)(=O)(N1[C@@H]2[C@H](N(c3ncccn3)CC1)CS(=O)(=O)C2)c1sccc1
• Canonical SMILES: O=S1(=O)C[C@@H]2[C@H](C1)N(CCN2c1ncccn1)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C14H16N4O4S3/c19-24(20)9-11-12(10-24)18(25(21,22)13-3-1-8-23-13)7-6-17(11)14-15-4-2-5-16-14/h1-5,8,11-12H,6-7,9-10H2/t11-,12+/m1/s1
• InChIKey: AOXRRXLSWOFAQD-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.2446596
• LogD (pH = 7.4): 0.24645016
• Log P: 0.24647304
• Molar Refractivity: 92.3761 cm^3
• Polarizability: 37.197502 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.47
• LOG S: -3.38
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 2