N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 381157
• Molecular Formular: C16H26N4OS
• Molecular Mass: 322.46884
• Monoisotopic Mass: 322.18273247
• SMILES: c1(sc(nc1C)C(C)C)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)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C16H26N4OS/c1-10(2)16-17-11(3)14(22-16)15(21)18-12-7-13-9-19(4)5-6-20(13)8-12/h10,12-13H,5-9H2,1-4H3,(H,18,21)/t12-,13-/m0/s1
• InChIKey: NRRSGBLQTAWSOF-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: 2-isopropyl-4-methyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.968298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6109953
• LogD (pH = 7.4): 0.1507585
• Log P: 1.2104844
• Molar Refractivity: 89.5652 cm^3
• Polarizability: 34.49571 Å^3
• Polar Surface Area: 48.47 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: 0.47
• LOG S: -1.95
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3