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

• ChemBase ID: 821439
• Molecular Formular: C18H19N3O3S
• Molecular Mass: 357.42676
• Monoisotopic Mass: 357.11471248
• SMILES: N1(C(=O)[C@H]2N(C(=O)C1)CCC2)Cc1sc(nc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CN1CC(=O)N2[C@H](C1=O)CCC2
• InChI: InChI=1S/C18H19N3O3S/c1-24-13-5-2-4-12(8-13)17-19-9-14(25-17)10-20-11-16(22)21-7-3-6-15(21)18(20)23/h2,4-5,8-9,15H,3,6-7,10-11H2,1H3/t15-/m0/s1
• InChIKey: GRUXGDIKMHJYJX-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.22698
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2371391
• LogD (pH = 7.4): 1.2373412
• Log P: 1.2373437
• Molar Refractivity: 103.8566 cm^3
• Polarizability: 36.619396 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.29
• LOG S: -2.91
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4