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

• ChemBase ID: 693539
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)OC)C2)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C
• InChI: InChI=1S/C16H19N3O4/c1-9-16(22)19-8-11(7-13(19)15(21)17-9)18-14(20)10-3-5-12(23-2)6-4-10/h3-6,9,11,13H,7-8H2,1-2H3,(H,17,21)(H,18,20)/t9-,11+,13+/m1/s1
• InChIKey: KHPMJUUTGLQWGU-CDMKHQONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.53960407
• LogD (pH = 7.4): -0.53974277
• Log P: -0.53960204
• Molar Refractivity: 81.8368 cm^3
• Polarizability: 31.448376 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.836694

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.59
• LOG S: -0.73
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 2