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

• ChemBase ID: 728061
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: N12[C@@H](C[C@H](NC(=O)c3cc(NC(=O)C)ccc3)C1)CN(CC2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C17H24N4O2/c1-12(22)18-14-5-3-4-13(8-14)17(23)19-15-9-16-11-20(2)6-7-21(16)10-15/h3-5,8,15-16H,6-7,9-11H2,1-2H3,(H,18,22)(H,19,23)/t15-,16-/m0/s1
• InChIKey: IBKJLYAAHXAUSC-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922729
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8289702
• LogD (pH = 7.4): -1.1071683
• Log P: 0.15900558
• Molar Refractivity: 91.2021 cm^3
• Polarizability: 34.369946 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.54
• LOG S: -2.36
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 3