(3aS,6aS)-5-(2-chloro-6-fluoro-3-methylbenzoyl)-1-methyl-octahydropyrrolo[3,4-b]pyrrole

• ChemBase ID: 838591
• Molecular Formular: C15H18ClFN2O
• Molecular Mass: 296.7676232
• Monoisotopic Mass: 296.10916911
• SMILES: N1(C(=O)c2c(c(ccc2F)C)Cl)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C15H18ClFN2O/c1-9-3-4-11(17)13(14(9)16)15(20)19-7-10-5-6-18(2)12(10)8-19/h3-4,10,12H,5-8H2,1-2H3/t10-,12+/m0/s1
• InChIKey: ATKJQJQNSOMSQE-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-(2-chloro-6-fluoro-3-methylbenzoyl)-1-methyl-octahydropyrrolo[3,4-b]pyrrole
• IUPAC Traditional name: (3aS,6aS)-5-(2-chloro-6-fluoro-3-methylbenzoyl)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole
• Synonyms: (3aS,6aS)-5-(2-chloro-6-fluoro-3-methylbenzoyl)-1-methyloctahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.15679629
• LogD (pH = 7.4): 1.6171454
• Log P: 2.5040433
• Molar Refractivity: 78.2627 cm^3
• Polarizability: 29.479458 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.2
• LOG S: -2.39
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1