(3aS,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-[3-(trifluoromethyl)pyridin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 449381
• Molecular Formular: C16H16F3N3O3
• Molecular Mass: 355.3117496
• Monoisotopic Mass: 355.11437605
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(c2c(C(F)(F)F)cccn2)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)c1ncccc1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C16H16F3N3O3/c1-2-6-21-8-15(14(24)25)9-22(7-11(15)13(21)23)12-10(16(17,18)19)4-3-5-20-12/h2-5,11H,1,6-9H2,(H,24,25)/t11-,15+/m0/s1
• InChIKey: DICWHQWXIOMOEN-XHDPSFHLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.08026
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.13467023
• LogD (pH = 7.4): -1.3251241
• Log P: 0.3030224
• Molar Refractivity: 83.1224 cm^3
• Polarizability: 30.322834 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -3.77
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4