N-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,5-difluorobenzamide

• ChemBase ID: 706951
• Molecular Formular: C21H19F2N3O4
• Molecular Mass: 415.3900664
• Monoisotopic Mass: 415.13436254
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(ccc(c1)F)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)c1cc(F)ccc1F
• InChI: InChI=1S/C21H19F2N3O4/c22-12-3-6-16(23)15(8-12)19(28)24-13-9-18-20(29)25-17(21(30)26(18)10-13)7-11-1-4-14(27)5-2-11/h1-6,8,13,17-18,27H,7,9-10H2,(H,24,28)(H,25,29)/t13-,17-,18-/m0/s1
• InChIKey: BELUEUWLDASBQP-KKXDTOCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,5-difluorobenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,5-difluorobenzamide
• Synonyms: 2,5-difluoro-N-[(3S,7S,8aS)-3-(4-hydroxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.248469
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2561607
• LogD (pH = 7.4): 1.2504396
• Log P: 1.2562342
• Molar Refractivity: 102.4063 cm^3
• Polarizability: 38.570587 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.28
• LOG S: -2.95
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4