(3aS,6aS)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carboxamide

• ChemBase ID: 629596
• Molecular Formular: C15H17ClF3N3O
• Molecular Mass: 347.7631896
• Monoisotopic Mass: 347.10122452
• SMILES: N1(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)Nc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C15H17ClF3N3O/c1-21-5-4-9-7-22(8-13(9)21)14(23)20-12-6-10(15(17,18)19)2-3-11(12)16/h2-3,6,9,13H,4-5,7-8H2,1H3,(H,20,23)/t9-,13+/m0/s1
• InChIKey: PKVPOBYTIROPNL-TVQRCGJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carboxamide
• IUPAC Traditional name: (3aS,6aS)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carboxamide
• Synonyms: (3aS,6aS)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylhexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.943358
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14415462
• LogD (pH = 7.4): 1.5957268
• Log P: 2.779293
• Molar Refractivity: 83.4401 cm^3
• Polarizability: 30.545734 Å^3
• Polar Surface Area: 35.58 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: 2.87
• LOG S: -4.19
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2