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

• ChemBase ID: 562565
• Molecular Formular: C19H21F4N3O3
• Molecular Mass: 415.3819528
• Monoisotopic Mass: 415.15190443
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(C(F)(F)F)c(cc1)F)C2)CC(C)C
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(c(c1)C(F)(F)F)F)C
• InChI: InChI=1S/C19H21F4N3O3/c1-9(2)5-14-18(29)26-8-11(7-15(26)17(28)25-14)24-16(27)10-3-4-13(20)12(6-10)19(21,22)23/h3-4,6,9,11,14-15H,5,7-8H2,1-2H3,(H,24,27)(H,25,28)/t11-,14-,15-/m0/s1
• InChIKey: RAFHFCWHVJCXEG-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]-4-fluoro-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide
• Synonyms: 4-fluoro-N-[(3S,7S,8aS)-3-isobutyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.700722
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8927053
• LogD (pH = 7.4): 1.8908099
• Log P: 1.8927298
• Molar Refractivity: 95.2373 cm^3
• Polarizability: 35.436172 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: 3.29
• LOG S: -3.96
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3