N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 419867
• Molecular Formular: C14H19N5OS
• Molecular Mass: 305.39856
• Monoisotopic Mass: 305.13103125
• SMILES: c1(nc2n(c1)ccs2)C(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C14H19N5OS/c1-17-2-3-18-7-10(6-11(18)8-17)15-13(20)12-9-19-4-5-21-14(19)16-12/h4-5,9-11H,2-3,6-8H2,1H3,(H,15,20)/t10-,11-/m0/s1
• InChIKey: HHXDXBCEYDUPOU-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.341462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8022363
• LogD (pH = 7.4): -1.0624008
• Log P: 0.12715046
• Molar Refractivity: 93.4215 cm^3
• Polarizability: 31.179153 Å^3
• Polar Surface Area: 52.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.72
• LOG S: -2.04
• Polar Surface Area: 52.88 Å^2
• Rotatable Bonds: 2