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

• ChemBase ID: 712407
• Molecular Formular: C22H22N2O5
• Molecular Mass: 394.42048
• Monoisotopic Mass: 394.15287181
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)Cc1ccccc1)c1c(O)cccc1
• Canonical SMILES: COC(=O)[C@]1(Cc2ccccc2)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccccc1O
• InChI: InChI=1S/C22H22N2O5/c1-24-19(26)16-17(20(24)27)22(21(28)29-2,12-13-8-4-3-5-9-13)23-18(16)14-10-6-7-11-15(14)25/h3-11,16-18,23,25H,12H2,1-2H3/t16-,17-,18-,22-/m1/s1
• InChIKey: USYHWAHYGMLOEB-OZQHCQBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.706046
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.796203
• LogD (pH = 7.4): 1.9023625
• Log P: 2.004511
• Molar Refractivity: 104.2423 cm^3
• Polarizability: 41.07454 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.71
• LOG S: -2.96
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5