N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide

• ChemBase ID: 562079
• Molecular Formular: C15H21N5OS
• Molecular Mass: 319.42514
• Monoisotopic Mass: 319.14668132
• SMILES: c12nc(cn1ccs2)CC(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C15H21N5OS/c1-18-2-3-19-8-11(6-13(19)10-18)16-14(21)7-12-9-20-4-5-22-15(20)17-12/h4-5,9,11,13H,2-3,6-8,10H2,1H3,(H,16,21)/t11-,13-/m0/s1
• InChIKey: KOURFEXQFDTWCS-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• Synonyms: 2-imidazo[2,1-b][1,3]thiazol-6-yl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.213999
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9483252
• LogD (pH = 7.4): -1.2383226
• Log P: 0.107315846
• Molar Refractivity: 97.4729 cm^3
• Polarizability: 33.212196 Å^3
• Polar Surface Area: 52.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.23
• LOG S: -3.04
• Polar Surface Area: 52.88 Å^2
• Rotatable Bonds: 3