3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-N-[(2-chlorophenyl)methyl]propanamide

• ChemBase ID: 400639
• Molecular Formular: C16H22ClN3O
• Molecular Mass: 307.81838
• Monoisotopic Mass: 307.14514002
• SMILES: N1([C@H]2[C@@H](CC1)CNC2)CCC(=O)NCc1c(Cl)cccc1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCN1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C16H22ClN3O/c17-14-4-2-1-3-12(14)10-19-16(21)6-8-20-7-5-13-9-18-11-15(13)20/h1-4,13,15,18H,5-11H2,(H,19,21)/t13-,15+/m0/s1
• InChIKey: WDGXWHYHGJCRMK-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-N-[(2-chlorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-N-[(2-chlorophenyl)methyl]propanamide
• Synonyms: N-(2-chlorobenzyl)-3-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991142
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.316493
• LogD (pH = 7.4): -1.8937222
• Log P: 1.2400059
• Molar Refractivity: 84.8842 cm^3
• Polarizability: 33.41075 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.36
• LOG S: -2.61
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5