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

• ChemBase ID: 698042
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)CC)[C@H](N[C@]2(C(=O)OC)CC)c1cc(C=C)ccc1
• Canonical SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@](N[C@@H]2c1cccc(c1)C=C)(CC)C(=O)OC
• InChI: InChI=1S/C20H24N2O4/c1-5-12-9-8-10-13(11-12)16-14-15(18(24)22(7-3)17(14)23)20(6-2,21-16)19(25)26-4/h5,8-11,14-16,21H,1,6-7H2,2-4H3/t14-,15-,16-,20-/m1/s1
• InChIKey: OIVNLJPIHLAPRJ-AXHMDWHKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.687981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5200721
• LogD (pH = 7.4): 2.2433033
• Log P: 2.2677824
• Molar Refractivity: 96.6013 cm^3
• Polarizability: 38.06088 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.79
• LOG S: -4.18
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6