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

• ChemBase ID: 610291
• Molecular Formular: C18H21N3O6
• Molecular Mass: 375.37584
• Monoisotopic Mass: 375.14303541
• SMILES: [C@H]12[C@@H](C(=O)N(C2=O)C)[C@H](N[C@@]1(CC(=O)OC)C(=O)OC)c1nc(ccc1)C
• Canonical SMILES: COC(=O)C[C@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cccc(n1)C)C(=O)OC
• InChI: InChI=1S/C18H21N3O6/c1-9-6-5-7-10(19-9)14-12-13(16(24)21(2)15(12)23)18(20-14,17(25)27-4)8-11(22)26-3/h5-7,12-14,20H,8H2,1-4H3/t12-,13-,14-,18-/m1/s1
• InChIKey: MZPYIJHKWCAVQG-UHQDVWGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.39751
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.77855045
• LogD (pH = 7.4): -0.6979404
• Log P: -0.6968089
• Molar Refractivity: 90.4344 cm^3
• Polarizability: 36.307724 Å^3
• Polar Surface Area: 114.9 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: -0.28
• LOG S: -1.71
• Polar Surface Area: 114.9 Å^2
• Rotatable Bonds: 6