2-[(4aS,7aR)-4-(3-methylbut-2-en-1-yl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N-benzylacetamide

• ChemBase ID: 340137
• Molecular Formular: C20H29N3O3S
• Molecular Mass: 391.52756
• Monoisotopic Mass: 391.1929628
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2CC(=O)NCc1ccccc1
• Canonical SMILES: O=C(CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C)NCc1ccccc1
• InChI: InChI=1S/C20H29N3O3S/c1-16(2)8-9-22-10-11-23(19-15-27(25,26)14-18(19)22)13-20(24)21-12-17-6-4-3-5-7-17/h3-8,18-19H,9-15H2,1-2H3,(H,21,24)/t18-,19+/m1/s1
• InChIKey: BDSUFSHTNNFXRM-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aS,7aR)-4-(3-methylbut-2-en-1-yl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N-benzylacetamide
• IUPAC Traditional name: 2-[(4aS,7aR)-4-(3-methylbut-2-en-1-yl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N-benzylacetamide
• Synonyms: N-benzyl-2-[(4aS*,7aR*)-4-(3-methylbut-2-en-1-yl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.002725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.43301535
• LogD (pH = 7.4): 0.7904808
• Log P: 0.79761595
• Molar Refractivity: 107.5147 cm^3
• Polarizability: 42.84469 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.12
• LOG S: -3.87
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6