methyl (1R,3S,3aR,6aS)-3-(3-cyanophenyl)-1-(2-methoxy-2-oxoethyl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase ID: 488679
• Molecular Formular: C19H19N3O6
• Molecular Mass: 385.37066
• Monoisotopic Mass: 385.12738534
• SMILES: [C@H]12[C@@H](C(=O)N(C2=O)C)[C@H](N[C@@]1(CC(=O)OC)C(=O)OC)c1cc(C#N)ccc1
• Canonical SMILES: COC(=O)[C@]1(CC(=O)OC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cccc(c1)C#N
• InChI: InChI=1S/C19H19N3O6/c1-22-16(24)13-14(17(22)25)19(18(26)28-3,8-12(23)27-2)21-15(13)11-6-4-5-10(7-11)9-20/h4-7,13-15,21H,8H2,1-3H3/t13-,14-,15-,19-/m1/s1
• InChIKey: VHIQNFURFIKCIM-DEXNDLTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,3S,3aR,6aS)-3-(3-cyanophenyl)-1-(2-methoxy-2-oxoethyl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC Traditional name: methyl (1R,3S,3aR,6aS)-3-(3-cyanophenyl)-1-(2-methoxy-2-oxoethyl)-5-methyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• Synonyms: methyl (1R*,3S*,3aR*,6aS*)-3-(3-cyanophenyl)-1-(2-methoxy-2-oxoethyl)-5-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.444998
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.094939135
• LogD (pH = 7.4): 0.010405487
• Log P: 0.011928474
• Molar Refractivity: 94.1685 cm^3
• Polarizability: 37.260204 Å^3
• Polar Surface Area: 125.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.15
• LOG S: -3.71
• Polar Surface Area: 125.8 Å^2
• Rotatable Bonds: 6