2-(2-{[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]methyl}phenoxy)acetic acid

• ChemBase ID: 616866
• Molecular Formular: C19H28N2O5S
• Molecular Mass: 396.50102
• Monoisotopic Mass: 396.17189301
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(OCC(=O)O)cccc3)CCN2CC(C)C)C1
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccccc1OCC(=O)O)C
• InChI: InChI=1S/C19H28N2O5S/c1-14(2)9-20-7-8-21(17-13-27(24,25)12-16(17)20)10-15-5-3-4-6-18(15)26-11-19(22)23/h3-6,14,16-17H,7-13H2,1-2H3,(H,22,23)/t16-,17+/m1/s1
• InChIKey: LPRVRSQNIRTXPX-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1661348
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.593045
• LogD (pH = 7.4): -2.0771415
• Log P: -1.5843614
• Molar Refractivity: 101.885 cm^3
• Polarizability: 41.257633 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.88
• LOG S: -4.91
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 7