N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(azocan-1-yl)acetamide

• ChemBase ID: 607626
• Molecular Formular: C16H26N4O3
• Molecular Mass: 322.40264
• Monoisotopic Mass: 322.20049071
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)CN1CCCCCCC1
• Canonical SMILES: O=C(CN1CCCCCCC1)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C16H26N4O3/c21-14(11-19-6-4-2-1-3-5-7-19)18-12-8-13-16(23)17-9-15(22)20(13)10-12/h12-13H,1-11H2,(H,17,23)(H,18,21)/t12-,13+/m1/s1
• InChIKey: XGEKJOJILMXEPJ-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(azocan-1-yl)acetamide
• IUPAC Traditional name: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-(azocan-1-yl)acetamide
• Synonyms: 2-azocan-1-yl-N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.224752
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9239955
• LogD (pH = 7.4): -2.1547298
• Log P: -1.1738675
• Molar Refractivity: 84.9822 cm^3
• Polarizability: 33.21812 Å^3
• Polar Surface Area: 81.75 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: 0.98
• LOG S: -2.39
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3