N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(2,4-dichlorophenoxy)acetamide

• ChemBase ID: 530602
• Molecular Formular: C15H15Cl2N3O4
• Molecular Mass: 372.2033
• Monoisotopic Mass: 371.04396134
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](C2)NC(=O)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C(N[C@H]1C[C@@H]2N(C1)C(=O)CNC2=O)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H15Cl2N3O4/c16-8-1-2-12(10(17)3-8)24-7-13(21)19-9-4-11-15(23)18-5-14(22)20(11)6-9/h1-3,9,11H,4-7H2,(H,18,23)(H,19,21)/t9-,11-/m0/s1
• InChIKey: KAHYESLLJJPRAK-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.526246
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.07988016
• LogD (pH = 7.4): -0.080164135
• Log P: -0.07987654
• Molar Refractivity: 85.7809 cm^3
• Polarizability: 33.731354 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.74
• LOG S: -2.59
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4