2-[(4aR,7aS)-4-(1-methyl-1H-pyrazole-4-carbonyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase ID: 556286
• Molecular Formular: C13H18N4O5S
• Molecular Mass: 342.37082
• Monoisotopic Mass: 342.0997907
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cn(nc3)C)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C13H18N4O5S/c1-15-5-9(4-14-15)13(20)17-3-2-16(6-12(18)19)10-7-23(21,22)8-11(10)17/h4-5,10-11H,2-3,6-8H2,1H3,(H,18,19)/t10-,11+/m1/s1
• InChIKey: IDUPMJNEOPOBPB-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.24115871
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.551795
• LogD (pH = 7.4): -5.614299
• Log P: -4.18409
• Molar Refractivity: 90.9101 cm^3
• Polarizability: 31.460112 Å^3
• Polar Surface Area: 112.81 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: -1.73
• LOG S: -3.6
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 3