(3aS,6aS)-2-[5-(ethoxycarbonyl)pyridin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 363971
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: [C@]12(CN(c3ncc(C(=O)OCC)cc3)C[C@@H]1CNC2)C(=O)O
• Canonical SMILES: CCOC(=O)c1ccc(nc1)N1C[C@H]2[C@@](C1)(CNC2)C(=O)O
• InChI: InChI=1S/C15H19N3O4/c1-2-22-13(19)10-3-4-12(17-5-10)18-7-11-6-16-8-15(11,9-18)14(20)21/h3-5,11,16H,2,6-9H2,1H3,(H,20,21)/t11-,15-/m0/s1
• InChIKey: OXMRLFCNAXOLSG-NHYWBVRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[5-(ethoxycarbonyl)pyridin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[5-(ethoxycarbonyl)pyridin-2-yl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[5-(ethoxycarbonyl)pyridin-2-yl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6119125
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.821242
• LogD (pH = 7.4): -1.7799494
• Log P: -1.7797921
• Molar Refractivity: 79.792 cm^3
• Polarizability: 30.376112 Å^3
• Polar Surface Area: 91.76 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: -0.78
• LOG S: -2.83
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 5