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

• ChemBase ID: 708955
• Molecular Formular: C18H21FN2O5
• Molecular Mass: 364.3681432
• Monoisotopic Mass: 364.14345
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)CC)c1cc(cc(c1)C)F)(C(=O)OC)CO
• Canonical SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@](N[C@@H]2c1cc(C)cc(c1)F)(CO)C(=O)OC
• InChI: InChI=1S/C18H21FN2O5/c1-4-21-15(23)12-13(16(21)24)18(8-22,17(25)26-3)20-14(12)10-5-9(2)6-11(19)7-10/h5-7,12-14,20,22H,4,8H2,1-3H3/t12-,13-,14-,18-/m1/s1
• InChIKey: MCQCOLHQCCWXOF-UHQDVWGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,3S,3aR,6aS)-5-ethyl-3-(3-fluoro-5-methylphenyl)-1-(hydroxymethyl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC Traditional name: methyl (1S,3S,3aR,6aS)-5-ethyl-3-(3-fluoro-5-methylphenyl)-1-(hydroxymethyl)-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• Synonyms: methyl (1S*,3S*,3aR*,6aS*)-5-ethyl-3-(3-fluoro-5-methylphenyl)-1-(hydroxymethyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897373
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.40467158
• LogD (pH = 7.4): 0.6143205
• Log P: 0.61777145
• Molar Refractivity: 89.1923 cm^3
• Polarizability: 34.883907 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.99
• LOG S: -2.7
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5