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

• ChemBase ID: 335912
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)OC)C2)C(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C(C)C
• InChI: InChI=1S/C18H23N3O4/c1-10(2)15-18(24)21-9-12(8-14(21)17(23)20-15)19-16(22)11-4-6-13(25-3)7-5-11/h4-7,10,12,14-15H,8-9H2,1-3H3,(H,19,22)(H,20,23)/t12-,14-,15+/m0/s1
• InChIKey: UYQWNPNJLUYWEH-AEGPPILISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.894881
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.34789136
• LogD (pH = 7.4): 0.34777007
• Log P: 0.34789318
• Molar Refractivity: 90.8324 cm^3
• Polarizability: 35.10902 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -1.5
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 2