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

• ChemBase ID: 764907
• Molecular Formular: C16H22N4O5S
• Molecular Mass: 382.43468
• Monoisotopic Mass: 382.13109082
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(ncc3)NC)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCC(=O)O
• InChI: InChI=1S/C16H22N4O5S/c1-17-14-8-11(2-4-18-14)16(23)20-7-6-19(5-3-15(21)22)12-9-26(24,25)10-13(12)20/h2,4,8,12-13H,3,5-7,9-10H2,1H3,(H,17,18)(H,21,22)/t12-,13+/m1/s1
• InChIKey: XBZJYGJOROBBIK-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.72838
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -3.7484264
• LogD (pH = 7.4): -4.888892
• Log P: -3.6523857
• Molar Refractivity: 95.0565 cm^3
• Polarizability: 36.730534 Å^3
• Polar Surface Area: 119.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.05
• LOG S: -2.4
• Polar Surface Area: 119.91 Å^2
• Rotatable Bonds: 5