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

• ChemBase ID: 449436
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)Cn1nc2c(c1)cccc2
• Canonical SMILES: O=C(Cn1cc2c(n1)cccc2)N[C@H]1CN2[C@@H](C1)C(=O)NCC2=O
• InChI: InChI=1S/C16H17N5O3/c22-14(9-20-7-10-3-1-2-4-12(10)19-20)18-11-5-13-16(24)17-6-15(23)21(13)8-11/h1-4,7,11,13H,5-6,8-9H2,(H,17,24)(H,18,22)/t11-,13+/m1/s1
• InChIKey: WEEDMQDTYAFJDQ-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.268127
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3271233
• LogD (pH = 7.4): -1.3271598
• Log P: -1.3271074
• Molar Refractivity: 94.6897 cm^3
• Polarizability: 33.418423 Å^3
• Polar Surface Area: 96.33 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: -0.04
• LOG S: -2.86
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 3