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

• ChemBase ID: 457743
• 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)Cc1ccccc1)c1cnccc1
• Canonical SMILES: COC(=O)[C@]1(Cc2ccccc2)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cccnc1
• InChI: InChI=1S/C21H21N3O4/c1-24-18(25)15-16(19(24)26)21(20(27)28-2,11-13-7-4-3-5-8-13)23-17(15)14-9-6-10-22-12-14/h3-10,12,15-17,23H,11H2,1-2H3/t15-,16-,17-,21-/m1/s1
• InChIKey: OZQFJTNFJTYYOW-BZLDKRAPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.586295
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6039784
• LogD (pH = 7.4): 1.0792779
• Log P: 1.090404
• Molar Refractivity: 100.1045 cm^3
• Polarizability: 39.56879 Å^3
• Polar Surface Area: 88.6 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: 0.93
• LOG S: -1.46
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5