(3aS,6aS)-2-[(1-ethyl-1H-pyrazol-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 325716
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: [C@@]12([C@H](CN(C1)Cc1cn(nc1)CC)CNC2)C(=O)O
• Canonical SMILES: CCn1ncc(c1)CN1C[C@H]2[C@@](C1)(CNC2)C(=O)O
• InChI: InChI=1S/C13H20N4O2/c1-2-17-6-10(3-15-17)5-16-7-11-4-14-8-13(11,9-16)12(18)19/h3,6,11,14H,2,4-5,7-9H2,1H3,(H,18,19)/t11-,13-/m0/s1
• InChIKey: SLGUHHAVVYNWSX-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4083354
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.8446155
• LogD (pH = 7.4): -3.227606
• Log P: -2.9140463
• Molar Refractivity: 82.6276 cm^3
• Polarizability: 27.598984 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.47
• LOG S: -1.95
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4