N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,6-dichlorobenzamide

• ChemBase ID: 665395
• Molecular Formular: C17H19Cl2N3O3
• Molecular Mass: 384.25706
• Monoisotopic Mass: 383.08034684
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(Cl)cccc1Cl)C2)CCC
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H19Cl2N3O3/c1-2-4-12-17(25)22-8-9(7-13(22)15(23)21-12)20-16(24)14-10(18)5-3-6-11(14)19/h3,5-6,9,12-13H,2,4,7-8H2,1H3,(H,20,24)(H,21,23)/t9-,12-,13-/m0/s1
• InChIKey: AMLLSELYDDFPHN-XDTLVQLUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,6-dichlorobenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,6-dichlorobenzamide
• Synonyms: 2,6-dichloro-N-[(3S,7S,8aS)-1,4-dioxo-3-propyloctahydropyrrolo[1,2-a]pyrazin-7-yl]benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 2
• Log P: 1.48
• LOG S: -3.1

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.679505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7932241
• LogD (pH = 7.4): 1.7912339
• Log P: 1.7932496
• Molar Refractivity: 94.1082 cm^3
• Polarizability: 36.452396 Å^3
• Polar Surface Area: 78.51 Å^2