(3aS,6aS)-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}-octahydropyrrolo[2,3-c]pyrrole

• ChemBase ID: 562253
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: N1(C(=O)c2c(CCc3cc(OC)ccc3)cccc2)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: COc1cccc(c1)CCc1ccccc1C(=O)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C22H26N2O2/c1-26-19-7-4-5-16(13-19)9-10-17-6-2-3-8-20(17)22(25)24-12-11-18-14-23-15-21(18)24/h2-8,13,18,21,23H,9-12,14-15H2,1H3/t18-,21+/m0/s1
• InChIKey: PTUXYMYAJXFFSA-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}-octahydropyrrolo[2,3-c]pyrrole
• IUPAC Traditional name: (3aS,6aS)-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}-hexahydro-2H-pyrrolo[2,3-c]pyrrole
• Synonyms: (3aS,6aS)-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0054990626
• LogD (pH = 7.4): 0.39122656
• Log P: 3.239519
• Molar Refractivity: 103.707 cm^3
• Polarizability: 39.92516 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -3.81
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5