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

• ChemBase ID: 841244
• Molecular Formular: C15H15Cl2N3O3
• Molecular Mass: 356.2039
• Monoisotopic Mass: 355.04904672
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(c(cc1)Cl)Cl)C2)C
• Canonical SMILES: C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H15Cl2N3O3/c1-7-15(23)20-6-9(5-12(20)14(22)18-7)19-13(21)8-2-3-10(16)11(17)4-8/h2-4,7,9,12H,5-6H2,1H3,(H,18,22)(H,19,21)/t7-,9-,12-/m0/s1
• InChIKey: FUSAOOZXFPUAPO-DXBFQKDVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.829424
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8261404
• LogD (pH = 7.4): 0.8247301
• Log P: 0.8261586
• Molar Refractivity: 84.9832 cm^3
• Polarizability: 32.806576 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: 1.96
• LOG S: -2.4
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2