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

• ChemBase ID: 640365
• Molecular Formular: C13H22N2O5S
• Molecular Mass: 318.38918
• Monoisotopic Mass: 318.12494281
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCCC)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: CCCCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)O
• InChI: InChI=1S/C13H22N2O5S/c1-2-3-4-12(16)15-6-5-14(7-13(17)18)10-8-21(19,20)9-11(10)15/h10-11H,2-9H2,1H3,(H,17,18)/t10-,11+/m1/s1
• InChIKey: PXNQPMJPMINPGG-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0065731
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0166411
• LogD (pH = 7.4): -4.201326
• Log P: -2.7588491
• Molar Refractivity: 75.1651 cm^3
• Polarizability: 30.77769 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: 6
• H Donor: 1
• Log P: 0.76
• LOG S: -4.24
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 5