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

• ChemBase ID: 503028
• Molecular Formular: C19H19N3O4
• Molecular Mass: 353.37186
• Monoisotopic Mass: 353.1375561
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)COc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O)COc1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H19N3O4/c23-17(11-26-15-6-5-12-3-1-2-4-13(12)7-15)21-14-8-16-19(25)20-9-18(24)22(16)10-14/h1-7,14,16H,8-11H2,(H,20,25)(H,21,23)/t14-,16+/m1/s1
• InChIKey: GXAZDDKSNBPQHL-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.883683
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.29849073
• LogD (pH = 7.4): -0.29861546
• Log P: -0.29848912
• Molar Refractivity: 92.6215 cm^3
• Polarizability: 37.2533 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.21
• LOG S: -2.81
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4