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

• ChemBase ID: 414971
• Molecular Formular: C12H22N2O5S
• Molecular Mass: 306.37848
• Monoisotopic Mass: 306.12494281
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2CC(=O)O)CCCOC
• Canonical SMILES: COCCCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)O
• InChI: InChI=1S/C12H22N2O5S/c1-19-6-2-3-13-4-5-14(7-12(15)16)11-9-20(17,18)8-10(11)13/h10-11H,2-9H2,1H3,(H,15,16)/t10-,11+/m0/s1
• InChIKey: KXTDZXANQZUQNC-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: -0.8873713
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.274132
• LogD (pH = 7.4): -4.7871814
• Log P: -4.266327
• Molar Refractivity: 72.9739 cm^3
• Polarizability: 29.925873 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.83
• LOG S: -2.8
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 6