(3S,7S,8aS)-3-benzyl-7-({[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}amino)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 818487
• Molecular Formular: C24H24ClN5O2
• Molecular Mass: 449.93266
• Monoisotopic Mass: 449.16185271
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cn(nc1)c1cc(Cl)ccc1)Cc1ccccc1
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1ccccc1
• InChI: InChI=1S/C24H24ClN5O2/c25-18-7-4-8-20(10-18)30-14-17(13-27-30)12-26-19-11-22-23(31)28-21(24(32)29(22)15-19)9-16-5-2-1-3-6-16/h1-8,10,13-14,19,21-22,26H,9,11-12,15H2,(H,28,31)/t19-,21-,22-/m0/s1
• InChIKey: DBZBBQYOLIMTTH-BVSLBCMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S,8aS)-3-benzyl-7-({[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}amino)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,7S,8aS)-3-benzyl-7-({[1-(3-chlorophenyl)pyrazol-4-yl]methyl}amino)-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,7S,8aS)-3-benzyl-7-({[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}amino)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.058316
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.20602658
• LogD (pH = 7.4): 1.5134602
• Log P: 2.4482913
• Molar Refractivity: 122.432 cm^3
• Polarizability: 47.923016 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.39
• LOG S: -3.42
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6