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

• ChemBase ID: 572524
• Molecular Formular: C16H19N3O5
• Molecular Mass: 333.33916
• Monoisotopic Mass: 333.13247072
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(OC)ccc1)C2)CO
• Canonical SMILES: COc1cccc(c1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CO
• InChI: InChI=1S/C16H19N3O5/c1-24-11-4-2-3-9(5-11)14(21)17-10-6-13-15(22)18-12(8-20)16(23)19(13)7-10/h2-5,10,12-13,20H,6-8H2,1H3,(H,17,21)(H,18,22)/t10-,12-,13-/m0/s1
• InChIKey: FDOWJIQVOXLJSL-DRZSPHRISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.281629
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5865185
• LogD (pH = 7.4): -1.5870169
• Log P: -1.586512
• Molar Refractivity: 83.3805 cm^3
• Polarizability: 32.119957 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.36
• LOG S: -0.81
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 3