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

• ChemBase ID: 474738
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(cc(no1)c1ccccc1)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)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C18H22N4O2/c1-21-7-8-22-11-14(9-15(22)12-21)19-18(23)17-10-16(20-24-17)13-5-3-2-4-6-13/h2-6,10,14-15H,7-9,11-12H2,1H3,(H,19,23)/t14-,15-/m0/s1
• InChIKey: OGPFVKOKKDMSPO-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.885571
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6033057
• LogD (pH = 7.4): 0.15515725
• Log P: 1.2389175
• Molar Refractivity: 92.4228 cm^3
• Polarizability: 36.43365 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.49
• LOG S: -2.47
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 3