(3aS,6aS)-N-(4-chloro-2-fluorophenyl)-octahydropyrrolo[2,3-c]pyrrole-1-carboxamide

• ChemBase ID: 689845
• Molecular Formular: C13H15ClFN3O
• Molecular Mass: 283.7291032
• Monoisotopic Mass: 283.08876802
• SMILES: N1(C(=O)Nc2c(cc(cc2)Cl)F)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: Clc1ccc(c(c1)F)NC(=O)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C13H15ClFN3O/c14-9-1-2-11(10(15)5-9)17-13(19)18-4-3-8-6-16-7-12(8)18/h1-2,5,8,12,16H,3-4,6-7H2,(H,17,19)/t8-,12+/m0/s1
• InChIKey: QJOVIIRMGNTINR-QPUJVOFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-N-(4-chloro-2-fluorophenyl)-octahydropyrrolo[2,3-c]pyrrole-1-carboxamide
• IUPAC Traditional name: (3aS,6aS)-N-(4-chloro-2-fluorophenyl)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
• Synonyms: (3aS*,6aS*)-N-(4-chloro-2-fluorophenyl)hexahydropyrrolo[3,4-b]pyrrole-1(2H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4503565
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5728575
• LogD (pH = 7.4): -1.1851456
• Log P: 1.412155
• Molar Refractivity: 72.3881 cm^3
• Polarizability: 27.229795 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.95
• LOG S: -2.08
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1