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

• ChemBase ID: 790627
• Molecular Formular: C15H20N4O5
• Molecular Mass: 336.3431
• Monoisotopic Mass: 336.14336976
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)C)c1c(nn(c1)C)C)(C(=O)OC)CO
• Canonical SMILES: COC(=O)[C@]1(CO)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cn(nc1C)C
• InChI: InChI=1S/C15H20N4O5/c1-7-8(5-18(2)17-7)11-9-10(13(22)19(3)12(9)21)15(6-20,16-11)14(23)24-4/h5,9-11,16,20H,6H2,1-4H3/t9-,10-,11-,15-/m1/s1
• InChIKey: VHLHRHQSGJICJG-UYUMYWFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910862
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9694172
• LogD (pH = 7.4): -1.8378924
• Log P: -1.8359296
• Molar Refractivity: 92.681 cm^3
• Polarizability: 31.972698 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.85
• LOG S: -1.38
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 4