(4aR,7aS)-1-cyclobutanecarbonyl-4-(4-ethenylbenzoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 556059
• Molecular Formular: C20H24N2O4S
• Molecular Mass: 388.48056
• Monoisotopic Mass: 388.14567826
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3ccc(C=C)cc3)CCN2C(=O)C2CCC2)C1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H24N2O4S/c1-2-14-6-8-16(9-7-14)20(24)22-11-10-21(19(23)15-4-3-5-15)17-12-27(25,26)13-18(17)22/h2,6-9,15,17-18H,1,3-5,10-13H2/t17-,18+/m1/s1
• InChIKey: CMSUSTDDMXFFPT-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-cyclobutanecarbonyl-4-(4-ethenylbenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-cyclobutanecarbonyl-4-(4-ethenylbenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(4-vinylbenzoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0862093
• LogD (pH = 7.4): 1.08621
• Log P: 1.08621
• Molar Refractivity: 101.8798 cm^3
• Polarizability: 40.16031 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.5
• LOG S: -2.46
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3