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

• ChemBase ID: 749176
• Molecular Formular: C15H26N4O5S
• Molecular Mass: 374.45574
• Monoisotopic Mass: 374.16239095
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)N3CCN(CC3)C)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCC(=O)O
• InChI: InChI=1S/C15H26N4O5S/c1-16-4-6-18(7-5-16)15(22)19-9-8-17(3-2-14(20)21)12-10-25(23,24)11-13(12)19/h12-13H,2-11H2,1H3,(H,20,21)/t12-,13+/m1/s1
• InChIKey: UJIRKQHOHLHBTQ-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7376394
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.8259096
• LogD (pH = 7.4): -5.664342
• Log P: -4.9494
• Molar Refractivity: 90.5558 cm^3
• Polarizability: 36.407753 Å^3
• Polar Surface Area: 101.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.87
• LOG S: -2.5
• Polar Surface Area: 101.47 Å^2
• Rotatable Bonds: 3