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

• ChemBase ID: 702131
• Molecular Formular: C17H19FN2O4
• Molecular Mass: 334.3421632
• Monoisotopic Mass: 334.13288532
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1c(cc(cc1)F)C
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(cc1C)F
• InChI: InChI=1S/C17H19FN2O4/c1-8-7-9(18)5-6-10(8)13-11-12(15(22)20(3)14(11)21)17(2,19-13)16(23)24-4/h5-7,11-13,19H,1-4H3/t11-,12-,13-,17-/m1/s1
• InChIKey: OLVXCPKYVLLGNR-HPTBWKMGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7848425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7359222
• LogD (pH = 7.4): 1.2931647
• Log P: 1.3078735
• Molar Refractivity: 82.9 cm^3
• Polarizability: 32.38421 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: 1.6
• LOG S: -3.0
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3