methyl (1R,3S,3aR,6aS)-3-(2-fluoro-4-methylphenyl)-4,6-dioxo-5-phenyl-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase ID: 741673
• Molecular Formular: C21H19FN2O4
• Molecular Mass: 382.3849632
• Monoisotopic Mass: 382.13288532
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)c1ccccc1)[C@@H](N[C@@H]2c1c(cc(cc1)C)F)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)c1ccccc1)c1ccc(cc1F)C
• InChI: InChI=1S/C21H19FN2O4/c1-11-8-9-13(14(22)10-11)17-15-16(18(23-17)21(27)28-2)20(26)24(19(15)25)12-6-4-3-5-7-12/h3-10,15-18,23H,1-2H3/t15-,16+,17-,18-/m1/s1
• InChIKey: RCZKZKMXRJENAT-XMTFNYHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,3S,3aR,6aS)-3-(2-fluoro-4-methylphenyl)-4,6-dioxo-5-phenyl-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC Traditional name: methyl (1R,3S,3aR,6aS)-3-(2-fluoro-4-methylphenyl)-4,6-dioxo-5-phenyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
• Synonyms: methyl (1R*,3S*,3aR*,6aS*)-3-(2-fluoro-4-methylphenyl)-4,6-dioxo-5-phenyloctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.2295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3047562
• LogD (pH = 7.4): 2.52929
• Log P: 2.533066
• Molar Refractivity: 97.9643 cm^3
• Polarizability: 38.222927 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -3.77
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4