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

• ChemBase ID: 557921
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1ccc(cc1)c1ccncc1
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(cc1)c1ccncc1
• InChI: InChI=1S/C21H21N3O4/c1-21(20(27)28-3)16-15(18(25)24(2)19(16)26)17(23-21)14-6-4-12(5-7-14)13-8-10-22-11-9-13/h4-11,15-17,23H,1-3H3/t15-,16-,17-,21-/m1/s1
• InChIKey: GDIRPAIEEJKYFN-BZLDKRAPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.785205
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3639348
• LogD (pH = 7.4): 1.0635709
• Log P: 1.0813031
• Molar Refractivity: 100.6217 cm^3
• Polarizability: 40.8988 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.4
• LOG S: -3.16
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 4