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

• ChemBase ID: 858308
• Molecular Formular: C21H26N2O5
• Molecular Mass: 386.44154
• Monoisotopic Mass: 386.18417194
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)CC)[C@H](N[C@]2(C(=O)OC)c1ccccc1)C1CCOCC1
• Canonical SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@](N[C@@H]2C1CCOCC1)(C(=O)OC)c1ccccc1
• InChI: InChI=1S/C21H26N2O5/c1-3-23-18(24)15-16(19(23)25)21(20(26)27-2,14-7-5-4-6-8-14)22-17(15)13-9-11-28-12-10-13/h4-8,13,15-17,22H,3,9-12H2,1-2H3/t15-,16-,17-,21-/m1/s1
• InChIKey: BRAUWKLEVXRCSL-BZLDKRAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,3R,3aR,6aS)-5-ethyl-3-(oxan-4-yl)-4,6-dioxo-1-phenyl-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC Traditional name: methyl (1S,3R,3aR,6aS)-5-ethyl-3-(oxan-4-yl)-4,6-dioxo-1-phenyl-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• Synonyms: methyl (1S*,3R*,3aR*,6aS*)-5-ethyl-4,6-dioxo-1-phenyl-3-(tetrahydro-2H-pyran-4-yl)octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.017357
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.08729686
• LogD (pH = 7.4): 1.0282454
• Log P: 1.073537
• Molar Refractivity: 100.9359 cm^3
• Polarizability: 40.06295 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.21
• LOG S: -3.05
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5