(3aR,6aR)-2-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 785360
• Molecular Formular: C16H20F3N3O
• Molecular Mass: 327.3447096
• Monoisotopic Mass: 327.15584694
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCc1c(C(F)(F)F)cccc1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H20F3N3O/c1-22-8-12-7-20-9-15(12,10-22)14(23)21-6-11-4-2-3-5-13(11)16(17,18)19/h2-5,12,20H,6-10H2,1H3,(H,21,23)/t12-,15-/m1/s1
• InChIKey: RFWHOOQIFDFRIL-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-methyl-N-[2-(trifluoromethyl)benzyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.882374
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.5320315
• LogD (pH = 7.4): -2.5037763
• Log P: 1.0830437
• Molar Refractivity: 81.6682 cm^3
• Polarizability: 30.757046 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.57
• LOG S: -3.78
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3