(4aR,7aS)-1-ethyl-4-(2-methyl-4-phenylpyrimidine-5-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 598603
• Molecular Formular: C20H24N4O3S
• Molecular Mass: 400.49456
• Monoisotopic Mass: 400.15691165
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nc(nc3)C)c3ccccc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C20H24N4O3S/c1-3-23-9-10-24(18-13-28(26,27)12-17(18)23)20(25)16-11-21-14(2)22-19(16)15-7-5-4-6-8-15/h4-8,11,17-18H,3,9-10,12-13H2,1-2H3/t17-,18+/m1/s1
• InChIKey: CRBAPPNFJFMSCM-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-ethyl-4-(2-methyl-4-phenylpyrimidine-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-ethyl-4-(2-methyl-4-phenylpyrimidine-5-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-ethyl-4-[(2-methyl-4-phenylpyrimidin-5-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.7212098
• LogD (pH = 7.4): 0.8564103
• Log P: 0.858437
• Molar Refractivity: 106.7236 cm^3
• Polarizability: 43.06858 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.12
• LOG S: -3.53
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3