N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-{[(2-chlorophenyl)methyl]sulfanyl}acetamide

• ChemBase ID: 676944
• Molecular Formular: C16H18ClN3O3S
• Molecular Mass: 367.85042
• Monoisotopic Mass: 367.07574013
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)CSCc1c(Cl)cccc1
• Canonical SMILES: O=C(N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O)CSCc1ccccc1Cl
• InChI: InChI=1S/C16H18ClN3O3S/c17-12-4-2-1-3-10(12)8-24-9-14(21)19-11-5-13-16(23)18-6-15(22)20(13)7-11/h1-4,11,13H,5-9H2,(H,18,23)(H,19,21)/t11-,13+/m1/s1
• InChIKey: BVAOJTRTUDYAPS-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-{[(2-chlorophenyl)methyl]sulfanyl}acetamide
• IUPAC Traditional name: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-{[(2-chlorophenyl)methyl]sulfanyl}acetamide
• Synonyms: 2-[(2-chlorobenzyl)thio]-N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.1675
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.033444166
• LogD (pH = 7.4): 0.03337928
• Log P: 0.033444993
• Molar Refractivity: 92.156 cm^3
• Polarizability: 35.9321 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.45
• LOG S: -3.12
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5