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

• ChemBase ID: 441046
• Molecular Formular: C13H14N4O2
• Molecular Mass: 258.27586
• Monoisotopic Mass: 258.11167571
• SMILES: [C@]12(CN(c3nccc(C#N)c3)C[C@@H]1CNC2)C(=O)O
• Canonical SMILES: N#Cc1ccnc(c1)N1C[C@H]2[C@@](C1)(CNC2)C(=O)O
• InChI: InChI=1S/C13H14N4O2/c14-4-9-1-2-16-11(3-9)17-6-10-5-15-7-13(10,8-17)12(18)19/h1-3,10,15H,5-8H2,(H,18,19)/t10-,13-/m0/s1
• InChIKey: DMZQHLPUTGVUSW-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.510922
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.283896
• LogD (pH = 7.4): -2.2835898
• Log P: -2.2835453
• Molar Refractivity: 68.7397 cm^3
• Polarizability: 25.913979 Å^3
• Polar Surface Area: 89.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.8
• LOG S: -1.88
• Polar Surface Area: 89.25 Å^2
• Rotatable Bonds: 2