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

• ChemBase ID: 761727
• Molecular Formular: C17H19FN2O5
• Molecular Mass: 350.3415632
• Monoisotopic Mass: 350.12779994
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)[C@H]1N[C@@]([C@@H]2[C@H]1C(=O)N(C2=O)C)(C)C(=O)OC
• InChI: InChI=1S/C17H19FN2O5/c1-17(16(23)25-4)12-11(14(21)20(2)15(12)22)13(19-17)9-6-5-8(24-3)7-10(9)18/h5-7,11-13,19H,1-4H3/t11-,12-,13-,17-/m1/s1
• InChIKey: KVYUWWLAADGJOX-HPTBWKMGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,3S,3aR,6aS)-3-(2-fluoro-4-methoxyphenyl)-1,5-dimethyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC Traditional name: methyl (1R,3S,3aR,6aS)-3-(2-fluoro-4-methoxyphenyl)-1,5-dimethyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• Synonyms: methyl (1R*,3S*,3aR*,6aS*)-3-(2-fluoro-4-methoxyphenyl)-1,5-dimethyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.781264
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.41956598
• LogD (pH = 7.4): 0.63324565
• Log P: 0.6367808
• Molar Refractivity: 84.322 cm^3
• Polarizability: 33.185375 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.21
• LOG S: -2.79
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4