2-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 845972
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: N1([C@H]2[C@@H](CC1)CNC2)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C17H25N3O2/c1-22-15-4-2-13(3-5-15)6-8-19-17(21)12-20-9-7-14-10-18-11-16(14)20/h2-5,14,16,18H,6-12H2,1H3,(H,19,21)/t14-,16+/m0/s1
• InChIKey: FHTPWFNDYNDEFG-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.583336
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8881407
• LogD (pH = 7.4): -2.364849
• Log P: 0.5299384
• Molar Refractivity: 86.5982 cm^3
• Polarizability: 34.063244 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.57
• LOG S: -2.75
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6