methyl (1R,3S,3aR,6aS)-3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase ID: 831806
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)[C@@H](N[C@@H]2c1c(n(nc1C)c1ccccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H22N4O4/c1-10-13(11(2)24(22-10)12-8-6-5-7-9-12)16-14-15(17(21-16)20(27)28-4)19(26)23(3)18(14)25/h5-9,14-17,21H,1-4H3/t14-,15+,16-,17-/m1/s1
• InChIKey: XDRYCHODILWYSC-YYIAUSFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,3S,3aR,6aS)-3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC Traditional name: methyl (1R,3S,3aR,6aS)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-methyl-4,6-dioxo-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
• Synonyms: methyl (1R*,3S*,3aR*,6aS*)-3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-5-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.080234
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3218399
• LogD (pH = 7.4): 0.6299756
• Log P: 0.63573426
• Molar Refractivity: 101.032 cm^3
• Polarizability: 39.64118 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.98
• LOG S: -2.83
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 4