N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]quinoxaline-6-carboxamide

• ChemBase ID: 651624
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](NC(=O)c1cc3nccnc3cc1)C2
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)C[C@@H](C2)NC(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C17H17N5O3/c1-21-9-15(23)22-8-11(7-14(22)17(21)25)20-16(24)10-2-3-12-13(6-10)19-5-4-18-12/h2-6,11,14H,7-9H2,1H3,(H,20,24)/t11-,14-/m0/s1
• InChIKey: VFHAPHHYYSXLPJ-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]quinoxaline-6-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]quinoxaline-6-carboxamide
• Synonyms: N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]quinoxaline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.882405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4012042
• LogD (pH = 7.4): -1.4011867
• Log P: -1.4011865
• Molar Refractivity: 87.1688 cm^3
• Polarizability: 34.61255 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.96
• LOG S: -1.31
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 2