3-[(4aR,7aS)-6,6-dioxo-4-(propane-1-sulfonyl)-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid

• ChemBase ID: 860487
• Molecular Formular: C12H22N2O6S2
• Molecular Mass: 354.44288
• Monoisotopic Mass: 354.09192843
• SMILES: S1(=O)(=O)C[C@@H]2N(S(=O)(=O)CCC)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: CCCS(=O)(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCC(=O)O
• InChI: InChI=1S/C12H22N2O6S2/c1-2-7-22(19,20)14-6-5-13(4-3-12(15)16)10-8-21(17,18)9-11(10)14/h10-11H,2-9H2,1H3,(H,15,16)/t10-,11+/m1/s1
• InChIKey: PXEZKVNWKZVFKV-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6629956
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.0172076
• LogD (pH = 7.4): -5.146075
• Log P: -3.4290218
• Molar Refractivity: 79.033 cm^3
• Polarizability: 33.121212 Å^3
• Polar Surface Area: 112.06 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: -0.06
• LOG S: -5.11
• Polar Surface Area: 112.06 Å^2
• Rotatable Bonds: 5