(4aS,7aR)-1-(2-ethylpyrimidine-5-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 835278
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnc(nc3)CC)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C
• InChI: InChI=1S/C18H26N4O3S/c1-4-17-19-9-14(10-20-17)18(23)22-8-7-21(6-5-13(2)3)15-11-26(24,25)12-16(15)22/h5,9-10,15-16H,4,6-8,11-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: SHLZOXXOWIIKPW-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.39654687
• LogD (pH = 7.4): 0.45813194
• Log P: 0.4589764
• Molar Refractivity: 100.9559 cm^3
• Polarizability: 39.276142 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.42
• LOG S: -2.32
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4