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

• ChemBase ID: 671469
• Molecular Formular: C22H19F4N3O4
• Molecular Mass: 465.3975728
• Monoisotopic Mass: 465.13116898
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(C(F)(F)F)c(cc1)F)C2)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C22H19F4N3O4/c23-16-6-3-12(8-15(16)22(24,25)26)19(31)27-13-9-18-20(32)28-17(21(33)29(18)10-13)7-11-1-4-14(30)5-2-11/h1-6,8,13,17-18,30H,7,9-10H2,(H,27,31)(H,28,32)/t13-,17+,18-/m0/s1
• InChIKey: VVBVZNYTSPZPHW-VHSSKADRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide
• Synonyms: 4-fluoro-N-[(3R,7S,8aS)-3-(4-hydroxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.191683
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9912975
• LogD (pH = 7.4): 1.9848338
• Log P: 1.9913807
• Molar Refractivity: 108.1636 cm^3
• Polarizability: 40.08467 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.58
• LOG S: -3.64
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4