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

• ChemBase ID: 743251
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccccc1)C2)COCc1ccccc1
• Canonical SMILES: O=C(c1ccccc1)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)COCc1ccccc1
• InChI: InChI=1S/C22H23N3O4/c26-20(16-9-5-2-6-10-16)23-17-11-19-21(27)24-18(22(28)25(19)12-17)14-29-13-15-7-3-1-4-8-15/h1-10,17-19H,11-14H2,(H,23,26)(H,24,27)/t17-,18-,19-/m0/s1
• InChIKey: NIBBYZOYVRMHJQ-FHWLQOOXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.714815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.93875635
• LogD (pH = 7.4): 0.9385725
• Log P: 0.93875885
• Molar Refractivity: 106.2811 cm^3
• Polarizability: 40.998966 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -2.83
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6