(3aR,6aS)-N-[2-(benzyloxy)phenyl]-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide

• ChemBase ID: 502348
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: N1(C(=O)Nc2c(OCc3ccccc3)cccc2)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CNC2)Nc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C20H23N3O2/c24-20(23-12-16-10-21-11-17(16)13-23)22-18-8-4-5-9-19(18)25-14-15-6-2-1-3-7-15/h1-9,16-17,21H,10-14H2,(H,22,24)/t16-,17+
• InChIKey: NJSMTNBYDAUXQL-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-N-[2-(benzyloxy)phenyl]-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide
• IUPAC Traditional name: (3aR,6aS)-N-[2-(benzyloxy)phenyl]-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide
• Synonyms: (3aR*,6aS*)-N-[2-(benzyloxy)phenyl]hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.946212
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1590433
• LogD (pH = 7.4): -1.046673
• Log P: 1.6803606
• Molar Refractivity: 98.7817 cm^3
• Polarizability: 37.729362 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.02
• LOG S: -3.39
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4