(8aS)-2-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 585955
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: N1(C(=O)[C@H]2N(C(=O)C1)CCC2)Cc1sc(nc1)c1c(C)cccc1
• Canonical SMILES: O=C1N(CC(=O)N2[C@H]1CCC2)Cc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C18H19N3O2S/c1-12-5-2-3-6-14(12)17-19-9-13(24-17)10-20-11-16(22)21-8-4-7-15(21)18(20)23/h2-3,5-6,9,15H,4,7-8,10-11H2,1H3/t15-/m0/s1
• InChIKey: HGCVFCDUPMIBPU-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8aS)-2-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (8aS)-2-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-tetrahydro-3H-pyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (8aS)-2-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.22698
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.908206
• LogD (pH = 7.4): 1.9084334
• Log P: 1.9084364
• Molar Refractivity: 102.4346 cm^3
• Polarizability: 35.844048 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.59
• LOG S: -3.05
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3