N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(1H-1,2,4-triazol-5-yl)benzamide

• ChemBase ID: 730668
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: N12[C@@H](C[C@H](NC(=O)c3cc(c4ncn[nH]4)ccc3)C1)CN(CC2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1cccc(c1)c1ncn[nH]1
• InChI: InChI=1S/C17H22N6O/c1-22-5-6-23-9-14(8-15(23)10-22)20-17(24)13-4-2-3-12(7-13)16-18-11-19-21-16/h2-4,7,11,14-15H,5-6,8-10H2,1H3,(H,20,24)(H,18,19,21)/t14-,15-/m0/s1
• InChIKey: SMSPHIMHUMKBLP-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.786357
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.407466
• LogD (pH = 7.4): -0.73197573
• Log P: -0.32815102
• Molar Refractivity: 104.3022 cm^3
• Polarizability: 35.680737 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.24
• LOG S: -2.69
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 3