(3aS,7aR)-5-methyl-2-[2-(trifluoromethyl)benzoyl]-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase ID: 748563
• Molecular Formular: C17H19F3N2O3
• Molecular Mass: 356.3395696
• Monoisotopic Mass: 356.13477714
• SMILES: [C@]12(CN(C(=O)c3c(C(F)(F)F)cccc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccccc1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C17H19F3N2O3/c1-21-7-6-11-8-22(10-16(11,9-21)15(24)25)14(23)12-4-2-3-5-13(12)17(18,19)20/h2-5,11H,6-10H2,1H3,(H,24,25)/t11-,16-/m0/s1
• InChIKey: RSRICLJDTIKLLA-ZBEGNZNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,7aR)-5-methyl-2-[2-(trifluoromethyl)benzoyl]-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC Traditional name: (3aS,7aR)-5-methyl-2-[2-(trifluoromethyl)benzoyl]-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• Synonyms: (3aS*,7aR*)-5-methyl-2-[2-(trifluoromethyl)benzoyl]octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.32704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.92307866
• LogD (pH = 7.4): -0.9265364
• Log P: -0.92159283
• Molar Refractivity: 85.2729 cm^3
• Polarizability: 31.536118 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -3.16
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3