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

• ChemBase ID: 527561
• Molecular Formular: C17H20F2N2O4
• Molecular Mass: 354.3485064
• Monoisotopic Mass: 354.13911357
• SMILES: [C@]12(CN(C(=O)c3c(OC(F)F)cccc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccccc1OC(F)F)C(=O)O
• InChI: InChI=1S/C17H20F2N2O4/c1-20-7-6-11-8-21(10-17(11,9-20)15(23)24)14(22)12-4-2-3-5-13(12)25-16(18)19/h2-5,11,16H,6-10H2,1H3,(H,23,24)/t11-,17-/m0/s1
• InChIKey: SBXQPGYNSYYCOT-GTNSWQLSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.310729
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0318023
• LogD (pH = 7.4): -1.0353335
• Log P: -1.0303766
• Molar Refractivity: 85.7713 cm^3
• Polarizability: 32.451523 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.07
• LOG S: -2.7
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4