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

• ChemBase ID: 532084
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)c1ccccc1)CC(C)(C)C
• Canonical SMILES: COC(=O)[C@@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)CC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C20H26N2O4/c1-19(2,3)11-13-14-15(17(24)22(4)16(14)23)20(21-13,18(25)26-5)12-9-7-6-8-10-12/h6-10,13-15,21H,11H2,1-5H3/t13-,14+,15-,20-/m1/s1
• InChIKey: JNUXSHQRLQZUHI-IGMJJTELSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.04549
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3199346
• LogD (pH = 7.4): 2.1706562
• Log P: 2.2059073
• Molar Refractivity: 95.7911 cm^3
• Polarizability: 38.232777 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.9
• LOG S: -4.29
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5