2-[(4aR,7aS)-4-[(5-acetylthiophen-3-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase ID: 676654
• Molecular Formular: C15H20N2O5S2
• Molecular Mass: 372.4597
• Monoisotopic Mass: 372.08136375
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(sc3)C(=O)C)CCN2CC(=O)O)C1
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C15H20N2O5S2/c1-10(18)14-4-11(7-23-14)5-16-2-3-17(6-15(19)20)13-9-24(21,22)8-12(13)16/h4,7,12-13H,2-3,5-6,8-9H2,1H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: AHBUSKLEDXCCCX-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aR,7aS)-4-[(5-acetylthiophen-3-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• IUPAC Traditional name: [(4aR,7aS)-4-[(5-acetylthiophen-3-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• Synonyms: [(4aR*,7aS*)-4-[(5-acetyl-3-thienyl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: -1.7659146
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.4204605
• LogD (pH = 7.4): -3.6719387
• Log P: -2.2459018
• Molar Refractivity: 88.9703 cm^3
• Polarizability: 35.72885 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.43
• LOG S: -3.62
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 5