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

• ChemBase ID: 611608
• Molecular Formular: C19H24N2O5
• Molecular Mass: 360.40426
• Monoisotopic Mass: 360.16852188
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1[C@H]1N[C@@]([C@@H]2[C@H]1C(=O)N(C2=O)C)(C)C(=O)OC
• InChI: InChI=1S/C19H24N2O5/c1-5-10-26-12-9-7-6-8-11(12)15-13-14(17(23)21(3)16(13)22)19(2,20-15)18(24)25-4/h6-9,13-15,20H,5,10H2,1-4H3/t13-,14-,15-,19-/m1/s1
• InChIKey: ZMJZEULBVQQKCS-DEXNDLTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.781628
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0721911
• LogD (pH = 7.4): 1.3679681
• Log P: 1.3734093
• Molar Refractivity: 93.3782 cm^3
• Polarizability: 37.098476 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.99
• LOG S: -3.52
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6