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

• ChemBase ID: 716999
• Molecular Formular: C15H17N3O5
• Molecular Mass: 319.31258
• Monoisotopic Mass: 319.11682066
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)COc1c(O)cccc1
• Canonical SMILES: O=C(N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O)COc1ccccc1O
• InChI: InChI=1S/C15H17N3O5/c19-11-3-1-2-4-12(11)23-8-13(20)17-9-5-10-15(22)16-6-14(21)18(10)7-9/h1-4,9-10,19H,5-8H2,(H,16,22)(H,17,20)/t9-,10+/m1/s1
• InChIKey: YMZNTEMMTBEIBZ-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.872413
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5915493
• LogD (pH = 7.4): -1.5929648
• Log P: -1.5915312
• Molar Refractivity: 78.1522 cm^3
• Polarizability: 30.488737 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.7
• LOG S: -2.24
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 4