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

• ChemBase ID: 735774
• Molecular Formular: C21H19Cl2N3O3
• Molecular Mass: 432.29986
• Monoisotopic Mass: 431.08034684
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(Cl)ccc1)C2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H19Cl2N3O3/c22-14-6-4-12(5-7-14)8-17-21(29)26-11-16(10-18(26)20(28)25-17)24-19(27)13-2-1-3-15(23)9-13/h1-7,9,16-18H,8,10-11H2,(H,24,27)(H,25,28)/t16-,17-,18-/m0/s1
• InChIKey: ARVBDIQJQWZBEE-BZSNNMDCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.714416
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4824612
• LogD (pH = 7.4): 2.4806244
• Log P: 2.4824848
• Molar Refractivity: 109.6022 cm^3
• Polarizability: 42.261047 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.43
• LOG S: -4.18
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4