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

• ChemBase ID: 470318
• Molecular Formular: C20H24ClN5O2
• Molecular Mass: 401.88986
• Monoisotopic Mass: 401.16185271
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cn(nc1)c1cc(Cl)ccc1)CCC
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H24ClN5O2/c1-2-4-17-20(28)25-12-15(8-18(25)19(27)24-17)22-9-13-10-23-26(11-13)16-6-3-5-14(21)7-16/h3,5-7,10-11,15,17-18,22H,2,4,8-9,12H2,1H3,(H,24,27)/t15-,17-,18-/m0/s1
• InChIKey: UYUKMLDFDGJSFW-SZMVWBNQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.1184
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.89526486
• LogD (pH = 7.4): 0.82422644
• Log P: 1.759056
• Molar Refractivity: 106.938 cm^3
• Polarizability: 42.026733 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: 3.03
• LOG S: -2.88
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4