N-[(3S,7S,8aS)-3-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]benzamide

• ChemBase ID: 717698
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccccc1)C2)C
• Canonical SMILES: C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccccc1
• InChI: InChI=1S/C15H17N3O3/c1-9-15(21)18-8-11(7-12(18)14(20)16-9)17-13(19)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3,(H,16,20)(H,17,19)/t9-,11-,12-/m0/s1
• InChIKey: QYKJQQXYISIDEJ-DLOVCJGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,7S,8aS)-3-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]benzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-methyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]benzamide
• Synonyms: N-[(3S,7S,8aS)-3-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.9862585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.38193223
• LogD (pH = 7.4): -0.38203052
• Log P: -0.3819308
• Molar Refractivity: 75.3736 cm^3
• Polarizability: 28.902767 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.39
• LOG S: -1.16
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2