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

• ChemBase ID: 687088
• Molecular Formular: C18H20F3N3O3
• Molecular Mass: 383.3649096
• Monoisotopic Mass: 383.14567618
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)c1cc(C(F)(F)F)ccn1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)c1nccc(c1)C(F)(F)F)C(=O)O)C1CCC1
• InChI: InChI=1S/C18H20F3N3O3/c19-18(20,21)12-4-5-22-14(6-12)23-7-13-8-24(15(25)11-2-1-3-11)10-17(13,9-23)16(26)27/h4-6,11,13H,1-3,7-10H2,(H,26,27)/t13-,17-/m0/s1
• InChIKey: LPKWEYVZVKODLK-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.194674
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.45027557
• LogD (pH = 7.4): -0.6955979
• Log P: 0.5134274
• Molar Refractivity: 90.5579 cm^3
• Polarizability: 33.49344 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -3.79
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4