1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one

• ChemBase ID: 408302
• Molecular Formular: C16H21ClN2O
• Molecular Mass: 292.80374
• Monoisotopic Mass: 292.13424098
• SMILES: N1(C[C@@H]2[C@H](C1)CCN2C)C(=O)CCc1c(Cl)cccc1
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)CCc1ccccc1Cl
• InChI: InChI=1S/C16H21ClN2O/c1-18-9-8-13-10-19(11-15(13)18)16(20)7-6-12-4-2-3-5-14(12)17/h2-5,13,15H,6-11H2,1H3/t13-,15+/m0/s1
• InChIKey: BNYREURBRJDLKM-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one
• IUPAC Traditional name: 1-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one
• Synonyms: (3aS,6aS)-5-[3-(2-chlorophenyl)propanoyl]-1-methyloctahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7152589
• LogD (pH = 7.4): 1.0046536
• Log P: 2.272654
• Molar Refractivity: 81.6575 cm^3
• Polarizability: 31.883228 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.55
• LOG S: -3.51
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3