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

• ChemBase ID: 638235
• Molecular Formular: C16H17ClF2N2O3
• Molecular Mass: 358.7675864
• Monoisotopic Mass: 358.08957653
• SMILES: [C@]12(CN(C(=O)c3c(cc(c(c3)F)F)Cl)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1cc(F)c(cc1Cl)F)C(=O)O
• InChI: InChI=1S/C16H17ClF2N2O3/c1-20-3-2-9-6-21(8-16(9,7-20)15(23)24)14(22)10-4-12(18)13(19)5-11(10)17/h4-5,9H,2-3,6-8H2,1H3,(H,23,24)/t9-,16-/m0/s1
• InChIKey: FJCWIFANSXWCCO-FVMDXXJSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8087416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.91070205
• LogD (pH = 7.4): -0.91591823
• Log P: -0.910366
• Molar Refractivity: 84.5368 cm^3
• Polarizability: 31.80442 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -3.2
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2