2-[(4aS,7aR)-4-benzyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase ID: 570190
• Molecular Formular: C15H20N2O4S
• Molecular Mass: 324.3953
• Monoisotopic Mass: 324.11437813
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(CC(=O)O)CCN2Cc2ccccc2)C1
• Canonical SMILES: OC(=O)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C15H20N2O4S/c18-15(19)9-17-7-6-16(8-12-4-2-1-3-5-12)13-10-22(20,21)11-14(13)17/h1-5,13-14H,6-11H2,(H,18,19)/t13-,14+/m1/s1
• InChIKey: CYRSUCZZUIDZON-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9683073
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5200412
• LogD (pH = 7.4): -3.106767
• Log P: -2.5059838
• Molar Refractivity: 81.6776 cm^3
• Polarizability: 33.217037 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.54
• LOG S: -4.1
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4