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

• ChemBase ID: 825919
• Molecular Formular: C14H18ClN3O
• Molecular Mass: 279.76522
• Monoisotopic Mass: 279.11383989
• SMILES: N1(C(=O)Nc2c(Cl)cccc2C)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CNC2)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C14H18ClN3O/c1-9-3-2-4-12(15)13(9)17-14(19)18-7-10-5-16-6-11(10)8-18/h2-4,10-11,16H,5-8H2,1H3,(H,17,19)/t10-,11+
• InChIKey: JYJRVYBFKWJRLO-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.196097
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6083847
• LogD (pH = 7.4): -1.4963483
• Log P: 1.3577479
• Molar Refractivity: 77.5519 cm^3
• Polarizability: 29.27386 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: 1.44
• LOG S: -2.47
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1