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

• ChemBase ID: 504318
• Molecular Formular: C19H20N4O4S
• Molecular Mass: 400.4515
• Monoisotopic Mass: 400.12052614
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4c(OCC4)cc3)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C19H20N4O4S/c24-18(14-2-3-17-13(10-14)4-9-27-17)22-7-8-23(19-20-5-1-6-21-19)16-12-28(25,26)11-15(16)22/h1-3,5-6,10,15-16H,4,7-9,11-12H2/t15-,16+/m0/s1
• InChIKey: LEFCHEZFCXTKSD-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.42504573
• LogD (pH = 7.4): 0.42683896
• Log P: 0.42686188
• Molar Refractivity: 102.8037 cm^3
• Polarizability: 39.510353 Å^3
• Polar Surface Area: 92.7 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: 0.96
• LOG S: -2.94
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 2