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

• ChemBase ID: 631446
• Molecular Formular: C18H22ClN3O3
• Molecular Mass: 363.83858
• Monoisotopic Mass: 363.13496926
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(Cl)cccc1)C2)CC(C)C
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccccc1Cl)C
• InChI: InChI=1S/C18H22ClN3O3/c1-10(2)7-14-18(25)22-9-11(8-15(22)17(24)21-14)20-16(23)12-5-3-4-6-13(12)19/h3-6,10-11,14-15H,7-9H2,1-2H3,(H,20,23)(H,21,24)/t11-,14-,15-/m0/s1
• InChIKey: PRBKFITZLKNNSU-CQDKDKBSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.396397
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.476219
• LogD (pH = 7.4): 1.4758363
• Log P: 1.4762241
• Molar Refractivity: 93.852 cm^3
• Polarizability: 36.329723 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: 1.93
• LOG S: -2.76
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3