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

• ChemBase ID: 634582
• Molecular Formular: C20H24N2O6
• Molecular Mass: 388.41436
• Monoisotopic Mass: 388.1634365
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1cc(c(c(c1)C)OC(=O)C)C
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C20H24N2O6/c1-9-7-12(8-10(2)16(9)28-11(3)23)15-13-14(18(25)22(5)17(13)24)20(4,21-15)19(26)27-6/h7-8,13-15,21H,1-6H3/t13-,14-,15-,20-/m1/s1
• InChIKey: UMFKKRWOBNGOBH-RDNQGFKOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.785189
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6999303
• LogD (pH = 7.4): 1.2704986
• Log P: 1.2858539
• Molar Refractivity: 98.8572 cm^3
• Polarizability: 38.894215 Å^3
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.35
• LOG S: -3.19
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 5