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

• ChemBase ID: 476251
• Molecular Formular: C17H18ClFN2O4
• Molecular Mass: 368.7872232
• Monoisotopic Mass: 368.09391297
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC)c1cc(c(cc1)F)Cl
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H18ClFN2O4/c1-4-17(16(24)25-3)12-11(14(22)21(2)15(12)23)13(20-17)8-5-6-10(19)9(18)7-8/h5-7,11-13,20H,4H2,1-3H3/t11-,12-,13-,17-/m1/s1
• InChIKey: MPZYIAPMNJXMEA-HPTBWKMGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 34.422173 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.710123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3767335
• LogD (pH = 7.4): 1.907533
• Log P: 1.9210192
• Molar Refractivity: 87.1876 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.39
• LOG S: -3.93