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

• ChemBase ID: 322093
• Molecular Formular: C19H22N2O6
• Molecular Mass: 374.38778
• Monoisotopic Mass: 374.14778643
• SMILES: [C@H]12[C@@H](C(=O)N(C2=O)C)[C@H](N[C@@]1(CC(=O)OC)C(=O)OC)c1c(C)cccc1
• Canonical SMILES: COC(=O)C[C@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccccc1C)C(=O)OC
• InChI: InChI=1S/C19H22N2O6/c1-10-7-5-6-8-11(10)15-13-14(17(24)21(2)16(13)23)19(20-15,18(25)27-4)9-12(22)26-3/h5-8,13-15,20H,9H2,1-4H3/t13-,14-,15-,19-/m1/s1
• InChIKey: UDTXOKJLCPAEEL-DEXNDLTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.444713
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.48539978
• LogD (pH = 7.4): 0.66638064
• Log P: 0.66925365
• Molar Refractivity: 93.4881 cm^3
• Polarizability: 37.158432 Å^3
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.16
• LOG S: -2.92
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 6