methyl (1R,3S,3aR,6aS)-1,5-dimethyl-3-(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase ID: 719768
• Molecular Formular: C20H21N3O5
• Molecular Mass: 383.39784
• Monoisotopic Mass: 383.14812079
• SMILES: c1([C@@H]2[C@H]3[C@H](C(=O)N(C3=O)C)[C@@](N2)(C(=O)OC)C)c(=O)n(c2c(c1)cccc2)C
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C20H21N3O5/c1-20(19(27)28-4)14-13(17(25)23(3)18(14)26)15(21-20)11-9-10-7-5-6-8-12(10)22(2)16(11)24/h5-9,13-15,21H,1-4H3/t13-,14-,15-,20-/m1/s1
• InChIKey: RYIFDURQAKKOMK-RDNQGFKOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.778295
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.21297236
• LogD (pH = 7.4): 0.017936716
• Log P: 0.021841833
• Molar Refractivity: 99.2954 cm^3
• Polarizability: 38.5842 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.16
• LOG S: -3.44
• Polar Surface Area: 97.71 Å^2
• Rotatable Bonds: 3