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

• ChemBase ID: 842633
• 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(n2nccc2)cc(cc1C)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)cc(cc1n1cccn1)C
• InChI: InChI=1S/C20H22N4O4/c1-10-8-11(2)13(12(9-10)24-7-5-6-21-24)16-14-15(17(22-16)20(27)28-4)19(26)23(3)18(14)25/h5-9,14-17,22H,1-4H3/t14-,15+,16-,17-/m1/s1
• InChIKey: DMVAUPMUTFMJRH-YYIAUSFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,3S,3aR,6aS)-3-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC Traditional name: methyl (1R,3S,3aR,6aS)-3-[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]-5-methyl-4,6-dioxo-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
• Synonyms: methyl (1R*,3S*,3aR*,6aS*)-3-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-5-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.082298
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6394979
• LogD (pH = 7.4): 1.3106712
• Log P: 1.3316455
• Molar Refractivity: 101.3732 cm^3
• Polarizability: 39.64567 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: 1.49
• LOG S: -3.26
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 4