(3aS,6aS)-1-[2-(2-methylphenyl)benzoyl]-octahydropyrrolo[2,3-c]pyrrole

• ChemBase ID: 352974
• Molecular Formular: C20H22N2O
• Molecular Mass: 306.40148
• Monoisotopic Mass: 306.17321333
• SMILES: N1(C(=O)c2c(c3c(C)cccc3)cccc2)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: O=C(c1ccccc1c1ccccc1C)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C20H22N2O/c1-14-6-2-3-7-16(14)17-8-4-5-9-18(17)20(23)22-11-10-15-12-21-13-19(15)22/h2-9,15,19,21H,10-13H2,1H3/t15-,19+/m0/s1
• InChIKey: CQCNBSLBBSZRLD-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-1-[2-(2-methylphenyl)benzoyl]-octahydropyrrolo[2,3-c]pyrrole
• IUPAC Traditional name: (3aS,6aS)-1-[2-(2-methylphenyl)benzoyl]-hexahydro-2H-pyrrolo[2,3-c]pyrrole
• Synonyms: (3aS,6aS)-1-[(2'-methylbiphenyl-2-yl)carbonyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.21254557
• LogD (pH = 7.4): 0.17318192
• Log P: 3.0214741
• Molar Refractivity: 93.083 cm^3
• Polarizability: 37.05652 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.93
• LOG S: -3.08
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2