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

• ChemBase ID: 434506
• Molecular Formular: C15H13ClF2N2O4
• Molecular Mass: 358.7245264
• Monoisotopic Mass: 358.05319103
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)[C@@H](N[C@@H]2c1c(c(c(cc1)F)Cl)F)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(c(c1F)Cl)F
• InChI: InChI=1S/C15H13ClF2N2O4/c1-20-13(21)7-8(14(20)22)12(15(23)24-2)19-11(7)5-3-4-6(17)9(16)10(5)18/h3-4,7-8,11-12,19H,1-2H3/t7-,8+,11-,12-/m1/s1
• InChIKey: IULQIQSOAHBSLX-IWXIMVSXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.081125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9775242
• LogD (pH = 7.4): 1.1065133
• Log P: 1.1084328
• Molar Refractivity: 78.1667 cm^3
• Polarizability: 30.628084 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.49
• LOG S: -3.09
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3