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

• ChemBase ID: 607555
• Molecular Formular: C13H24N2O4S
• Molecular Mass: 304.40566
• Monoisotopic Mass: 304.14567826
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2CC(C)C
• Canonical SMILES: CC(CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCC(=O)O)C
• InChI: InChI=1S/C13H24N2O4S/c1-10(2)7-15-6-5-14(4-3-13(16)17)11-8-20(18,19)9-12(11)15/h10-12H,3-9H2,1-2H3,(H,16,17)/t11-,12+/m1/s1
• InChIKey: YHNPZHAIHXHFLS-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4520752
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9024236
• LogD (pH = 7.4): -3.2777808
• Log P: -2.9025886
• Molar Refractivity: 75.5086 cm^3
• Polarizability: 31.015503 Å^3
• Polar Surface Area: 77.92 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: -0.03
• LOG S: -3.46
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5