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

• ChemBase ID: 655416
• Molecular Formular: C18H24N2O5S
• Molecular Mass: 380.45856
• Monoisotopic Mass: 380.14059288
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(CC)cccc3)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: CCc1ccccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCC(=O)O
• InChI: InChI=1S/C18H24N2O5S/c1-2-13-5-3-4-6-14(13)18(23)20-10-9-19(8-7-17(21)22)15-11-26(24,25)12-16(15)20/h3-6,15-16H,2,7-12H2,1H3,(H,21,22)/t15-,16+/m1/s1
• InChIKey: NJLZLBOBKIBRRA-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7755933
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7230977
• LogD (pH = 7.4): -2.82492
• Log P: -1.4189199
• Molar Refractivity: 96.3483 cm^3
• Polarizability: 38.171482 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.5
• LOG S: -2.4
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 5