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

• ChemBase ID: 658007
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)[C@H](N[C@]2(C(=O)OC)CC)c1cnccc1)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)Cc1ccccc1)c1cccnc1
• InChI: InChI=1S/C22H23N3O4/c1-3-22(21(28)29-2)17-16(18(24-22)15-10-7-11-23-12-15)19(26)25(20(17)27)13-14-8-5-4-6-9-14/h4-12,16-18,24H,3,13H2,1-2H3/t16-,17-,18-,22-/m1/s1
• InChIKey: YKVJZTUSJCJZCX-OZQHCQBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.650772
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1911255
• LogD (pH = 7.4): 1.6698133
• Log P: 1.6810732
• Molar Refractivity: 104.6221 cm^3
• Polarizability: 41.404083 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.84
• LOG S: -2.34
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 6