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

• ChemBase ID: 595424
• Molecular Formular: C18H17ClN4O4
• Molecular Mass: 388.80498
• Monoisotopic Mass: 388.09383272
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)[C@@H](N[C@@H]2c1c(n[nH]c1)c1ccc(cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C18H17ClN4O4/c1-23-16(24)11-12(17(23)25)15(18(26)27-2)21-14(11)10-7-20-22-13(10)8-3-5-9(19)6-4-8/h3-7,11-12,14-15,21H,1-2H3,(H,20,22)/t11-,12+,14-,15-/m1/s1
• InChIKey: GXMHRBURMIDMTR-AYRXBEOTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.345533
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6559876
• LogD (pH = 7.4): 1.1484437
• Log P: 1.1602886
• Molar Refractivity: 96.1855 cm^3
• Polarizability: 38.68942 Å^3
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.14
• LOG S: -3.01
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 4