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

• ChemBase ID: 712189
• Molecular Formular: C14H17F3N4O3
• Molecular Mass: 346.3049896
• Monoisotopic Mass: 346.12527508
• SMILES: [C@]12(CN(C(=O)c3cc(n[nH]3)C(F)(F)F)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1[nH]nc(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C14H17F3N4O3/c1-20-3-2-8-5-21(7-13(8,6-20)12(23)24)11(22)9-4-10(19-18-9)14(15,16)17/h4,8H,2-3,5-7H2,1H3,(H,18,19)(H,23,24)/t8-,13-/m0/s1
• InChIKey: HBJZFYAKTZSBJR-SDBXPKJASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0971725
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3134255
• LogD (pH = 7.4): -2.3757281
• Log P: -2.3143318
• Molar Refractivity: 78.4658 cm^3
• Polarizability: 28.58335 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.03
• LOG S: -3.01
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 3