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

• ChemBase ID: 657359
• Molecular Formular: C22H22N2O5
• Molecular Mass: 394.42048
• Monoisotopic Mass: 394.15287181
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)c1ccccc1)[C@H](N[C@]2(C(=O)OC)C)c1c(ccc(c1)C)O
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)c1ccccc1)c1cc(C)ccc1O
• InChI: InChI=1S/C22H22N2O5/c1-12-9-10-15(25)14(11-12)18-16-17(22(2,23-18)21(28)29-3)20(27)24(19(16)26)13-7-5-4-6-8-13/h4-11,16-18,23,25H,1-3H3/t16-,17-,18-,22-/m1/s1
• InChIKey: QAFOUDKXVQGUDT-OZQHCQBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.043685
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4512585
• LogD (pH = 7.4): 2.453009
• Log P: 2.5195646
• Molar Refractivity: 104.4421 cm^3
• Polarizability: 40.981956 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.74
• LOG S: -2.98
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 4