(3aR,6aR)-2-(oxan-4-yl)-5-(pyridazine-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 476711
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1nnccc1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C(=O)c1cccnn1)C1CCOCC1
• InChI: InChI=1S/C17H22N4O4/c22-15(14-2-1-5-18-19-14)21-9-12-8-20(13-3-6-25-7-4-13)10-17(12,11-21)16(23)24/h1-2,5,12-13H,3-4,6-11H2,(H,23,24)/t12-,17-/m1/s1
• InChIKey: HYXRMTWRVVMDLK-SJKOYZFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(oxan-4-yl)-5-(pyridazine-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(oxan-4-yl)-5-(pyridazine-3-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(3-pyridazinylcarbonyl)-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8045862
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.053883
• LogD (pH = 7.4): -4.053256
• Log P: -4.0532146
• Molar Refractivity: 90.4093 cm^3
• Polarizability: 34.130566 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.11
• LOG S: -3.13
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 3