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

• ChemBase ID: 446868
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(ccc1)C)C2)C
• Canonical SMILES: Cc1cccc(c1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)C
• InChI: InChI=1S/C16H19N3O3/c1-9-4-3-5-11(6-9)14(20)18-12-7-13-15(21)17-10(2)16(22)19(13)8-12/h3-6,10,12-13H,7-8H2,1-2H3,(H,17,21)(H,18,20)/t10-,12-,13-/m0/s1
• InChIKey: HQOCYRCPCIDHII-DRZSPHRISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.920939
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1314889
• LogD (pH = 7.4): 0.13137467
• Log P: 0.1314906
• Molar Refractivity: 80.4148 cm^3
• Polarizability: 30.660368 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.88
• LOG S: -1.65
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2