N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-5-chloro-2-methylbenzamide

• ChemBase ID: 600782
• Molecular Formular: C15H16ClN3O3
• Molecular Mass: 321.75884
• Monoisotopic Mass: 321.08801907
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](NC(=O)c1c(ccc(c1)Cl)C)C2
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CNC2=O)C
• InChI: InChI=1S/C15H16ClN3O3/c1-8-2-3-9(16)4-11(8)14(21)18-10-5-12-15(22)17-6-13(20)19(12)7-10/h2-4,10,12H,5-7H2,1H3,(H,17,22)(H,18,21)/t10-,12-/m0/s1
• InChIKey: GARLOLDIANREOW-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-5-chloro-2-methylbenzamide
• IUPAC Traditional name: N-[(7S,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-5-chloro-2-methylbenzamide
• Synonyms: 5-chloro-N-[(7S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.426932
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16676627
• LogD (pH = 7.4): 0.1664096
• Log P: 0.16677104
• Molar Refractivity: 80.7257 cm^3
• Polarizability: 30.754648 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: -0.83
• LOG S: -2.15
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2