2-{[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-N-(2,3,4-trifluorophenyl)acetamide

• ChemBase ID: 503093
• Molecular Formular: C16H19F3N4O2
• Molecular Mass: 356.3428696
• Monoisotopic Mass: 356.14601053
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCC(=O)Nc1c(c(c(cc1)F)F)F
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCC(=O)Nc1ccc(c(c1F)F)F
• InChI: InChI=1S/C16H19F3N4O2/c1-23-6-9-4-20-7-16(9,8-23)15(25)21-5-12(24)22-11-3-2-10(17)13(18)14(11)19/h2-3,9,20H,4-8H2,1H3,(H,21,25)(H,22,24)/t9-,16-/m1/s1
• InChIKey: CZQJEDAABIEEQJ-JDNHERCYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-N-(2,3,4-trifluorophenyl)acetamide
• IUPAC Traditional name: 2-{[(3aR,6aR)-2-methyl-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-N-(2,3,4-trifluorophenyl)acetamide
• Synonyms: (3aR*,6aR*)-2-methyl-N-{2-oxo-2-[(2,3,4-trifluorophenyl)amino]ethyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.119246
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.836811
• LogD (pH = 7.4): -3.7798383
• Log P: -0.7825497
• Molar Refractivity: 86.093 cm^3
• Polarizability: 31.983381 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.29
• LOG S: -2.9
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 4