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

• ChemBase ID: 729942
• Molecular Formular: C15H19N3O5S
• Molecular Mass: 353.39346
• Monoisotopic Mass: 353.10454172
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccncc3)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccncc1
• InChI: InChI=1S/C15H19N3O5S/c19-14(20)3-6-17-7-8-18(13-10-24(22,23)9-12(13)17)15(21)11-1-4-16-5-2-11/h1-2,4-5,12-13H,3,6-10H2,(H,19,20)/t12-,13+/m1/s1
• InChIKey: SWDITZCNUUIOAV-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4676797
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.9231565
• LogD (pH = 7.4): -5.015601
• Log P: -3.6439257
• Molar Refractivity: 84.5492 cm^3
• Polarizability: 33.741154 Å^3
• Polar Surface Area: 107.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.75
• LOG S: -1.59
• Polar Surface Area: 107.88 Å^2
• Rotatable Bonds: 4