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

• ChemBase ID: 840164
• Molecular Formular: C21H18ClF2N3O3
• Molecular Mass: 433.8357264
• Monoisotopic Mass: 433.10047557
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(c(F)ccc1)F)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(c1F)F
• InChI: InChI=1S/C21H18ClF2N3O3/c22-12-6-4-11(5-7-12)8-16-21(30)27-10-13(9-17(27)20(29)26-16)25-19(28)14-2-1-3-15(23)18(14)24/h1-7,13,16-17H,8-10H2,(H,25,28)(H,26,29)/t13-,16-,17-/m0/s1
• InChIKey: KJJQVJOLVUGIQM-JQFCIGGWSA-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]-2,3-difluorobenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,3-difluorobenzamide
• Synonyms: N-[(3S,7S,8aS)-3-(4-chlorobenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2,3-difluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.152407
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1637585
• LogD (pH = 7.4): 2.157106
• Log P: 2.163844
• Molar Refractivity: 105.2302 cm^3
• Polarizability: 39.84489 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: 2.59
• LOG S: -3.9
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4