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

• ChemBase ID: 678476
• Molecular Formular: C17H20ClN3O3
• Molecular Mass: 349.812
• Monoisotopic Mass: 349.1193192
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(Cl)cccc1)C2)CCC
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C17H20ClN3O3/c1-2-5-13-17(24)21-9-10(8-14(21)16(23)20-13)19-15(22)11-6-3-4-7-12(11)18/h3-4,6-7,10,13-14H,2,5,8-9H2,1H3,(H,19,22)(H,20,23)/t10-,13-,14-/m0/s1
• InChIKey: UCMZWOCXDRJGEH-BPNCWPANSA-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-chlorobenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-chlorobenzamide
• Synonyms: 2-chloro-N-[(3S,7S,8aS)-1,4-dioxo-3-propyloctahydropyrrolo[1,2-a]pyrazin-7-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.329682
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1891992
• LogD (pH = 7.4): 1.1887529
• Log P: 1.1892049
• Molar Refractivity: 89.3034 cm^3
• Polarizability: 34.49997 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: 1.53
• LOG S: -2.56
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2