methyl (1R,3S,3aR,6aS)-3-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-1,5-dimethyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase ID: 358130
• Molecular Formular: C21H24N2O5
• Molecular Mass: 384.42566
• Monoisotopic Mass: 384.16852188
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C21H24N2O5/c1-20(2,27)11-10-12-6-8-13(9-7-12)16-14-15(18(25)23(4)17(14)24)21(3,22-16)19(26)28-5/h6-9,14-16,22,27H,1-5H3/t14-,15-,16-,21-/m1/s1
• InChIKey: GTDJAWGMNZOMDF-WSOZGMELSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.680429
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.46332425
• LogD (pH = 7.4): 1.0397497
• Log P: 1.0553961
• Molar Refractivity: 99.1472 cm^3
• Polarizability: 39.61312 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.53
• LOG S: -2.45
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5