(3aR,6aS)-5-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 513500
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: [C@]12([C@H](C(=O)NC2)CN(C1)C(=O)COc1c(nc(cc1)C)CC)C(=O)O
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C17H21N3O5/c1-3-12-13(5-4-10(2)19-12)25-7-14(21)20-6-11-15(22)18-8-17(11,9-20)16(23)24/h4-5,11H,3,6-9H2,1-2H3,(H,18,22)(H,23,24)/t11-,17+/m0/s1
• InChIKey: PISFXGIKLYRQSR-APPDUMDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4971972
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0502276
• LogD (pH = 7.4): -4.1094427
• Log P: -2.9756234
• Molar Refractivity: 86.3205 cm^3
• Polarizability: 33.65494 Å^3
• Polar Surface Area: 108.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.22
• LOG S: -2.85
• Polar Surface Area: 108.83 Å^2
• Rotatable Bonds: 5