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

• ChemBase ID: 642070
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(c2c(no1)cccc2)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)c1onc2c1cccc2
• InChI: InChI=1S/C16H20N4O2/c1-19-6-7-20-9-11(8-12(20)10-19)17-16(21)15-13-4-2-3-5-14(13)18-22-15/h2-5,11-12H,6-10H2,1H3,(H,17,21)/t11-,12-/m0/s1
• InChIKey: YXSFGCQKNHPGEU-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 83.7368 cm^3
• Polarizability: 33.004166 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.456821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3294897
• LogD (pH = 7.4): -0.5849221
• Log P: 0.58116883

供应商提供(Chembridge)

• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1
• Log P: -0.45
• LOG S: -2.32