(3aR,6aS)-2-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-octahydropyrrolo[3,4-c]pyrrole

• ChemBase ID: 637204
• Molecular Formular: C18H23FN2O
• Molecular Mass: 302.3864232
• Monoisotopic Mass: 302.17944159
• SMILES: C1(C(C1)(C)C)(C(=O)N1C[C@@H]2[C@H](C1)CNC2)c1c(F)cccc1
• Canonical SMILES: O=C(C1(CC1(C)C)c1ccccc1F)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C18H23FN2O/c1-17(2)11-18(17,14-5-3-4-6-15(14)19)16(22)21-9-12-7-20-8-13(12)10-21/h3-6,12-13,20H,7-11H2,1-2H3/t12-,13+,18?
• InChIKey: KGJIRRLTQBECAZ-NCNPBXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-2-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-octahydropyrrolo[3,4-c]pyrrole
• IUPAC Traditional name: (3aR,6aS)-2-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-hexahydro-1H-pyrrolo[3,4-c]pyrrole
• Synonyms: (3aR*,6aS*)-2-{[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}octahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4341735
• LogD (pH = 7.4): -1.3225104
• Log P: 1.8062215
• Molar Refractivity: 83.8094 cm^3
• Polarizability: 32.625816 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.36
• LOG S: -3.42
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2