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

• ChemBase ID: 665656
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1nc(ccc1)C
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(n1)C
• InChI: InChI=1S/C16H23N3O4S/c1-12-3-2-4-13(17-12)9-19-8-7-18(6-5-16(20)21)14-10-24(22,23)11-15(14)19/h2-4,14-15H,5-11H2,1H3,(H,20,21)/t14-,15+/m1/s1
• InChIKey: UUOIGIKZBYXLQP-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8162417
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.3560667
• LogD (pH = 7.4): -4.015326
• Log P: -3.4066167
• Molar Refractivity: 88.2894 cm^3
• Polarizability: 35.942417 Å^3
• Polar Surface Area: 90.81 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: -0.88
• LOG S: -1.8
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 5