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

• ChemBase ID: 721702
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccccc1)C2)CCC
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccccc1
• InChI: InChI=1S/C17H21N3O3/c1-2-6-13-17(23)20-10-12(9-14(20)16(22)19-13)18-15(21)11-7-4-3-5-8-11/h3-5,7-8,12-14H,2,6,9-10H2,1H3,(H,18,21)(H,19,22)/t12-,13-,14-/m0/s1
• InChIKey: ZIDKYXXFFVVJGX-IHRRRGAJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.069277
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.58515906
• LogD (pH = 7.4): 0.5850779
• Log P: 0.58516026
• Molar Refractivity: 84.4986 cm^3
• Polarizability: 32.568264 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.44
• LOG S: -2.04
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2