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

• ChemBase ID: 367899
• Molecular Formular: C22H21ClFN3O3
• Molecular Mass: 429.8718432
• Monoisotopic Mass: 429.12554745
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(c(cc1)C)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)c1ccc(c(c1)F)C
• InChI: InChI=1S/C22H21ClFN3O3/c1-12-2-5-14(9-17(12)24)20(28)25-16-10-19-21(29)26-18(22(30)27(19)11-16)8-13-3-6-15(23)7-4-13/h2-7,9,16,18-19H,8,10-11H2,1H3,(H,25,28)(H,26,29)/t16-,18-,19-/m0/s1
• InChIKey: QGNHYFQBGMBENH-WDSOQIARSA-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-fluoro-4-methylbenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3-fluoro-4-methylbenzamide
• Synonyms: N-[(3S,7S,8aS)-3-(4-chlorobenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-3-fluoro-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.738116
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5345411
• LogD (pH = 7.4): 2.5328016
• Log P: 2.5345635
• Molar Refractivity: 110.055 cm^3
• Polarizability: 41.83374 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: 3.36
• LOG S: -4.06
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4