(3aR,6aR)-2-acetyl-N-[2-(2-fluorophenoxy)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 848784
• Molecular Formular: C17H22FN3O3
• Molecular Mass: 335.3732832
• Monoisotopic Mass: 335.1645198
• SMILES: [C@@]12(CN(C(=O)C)C[C@H]1CNC2)C(=O)NCCOc1c(F)cccc1
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCOc1ccccc1F
• InChI: InChI=1S/C17H22FN3O3/c1-12(22)21-9-13-8-19-10-17(13,11-21)16(23)20-6-7-24-15-5-3-2-4-14(15)18/h2-5,13,19H,6-11H2,1H3,(H,20,23)/t13-,17-/m1/s1
• InChIKey: KOMQNBVDUJSXHQ-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-acetyl-N-[2-(2-fluorophenoxy)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-acetyl-N-[2-(2-fluorophenoxy)ethyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-acetyl-N-[2-(2-fluorophenoxy)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.676232
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7390223
• LogD (pH = 7.4): -3.3338408
• Log P: -0.50563204
• Molar Refractivity: 86.1217 cm^3
• Polarizability: 33.475258 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -3.72
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5