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

• ChemBase ID: 536540
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)CC)C2)Cc1ccc(cc1)O
• Canonical SMILES: CCc1ccc(cc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C23H25N3O4/c1-2-14-3-7-16(8-4-14)21(28)24-17-12-20-22(29)25-19(23(30)26(20)13-17)11-15-5-9-18(27)10-6-15/h3-10,17,19-20,27H,2,11-13H2,1H3,(H,24,28)(H,25,29)/t17-,19-,20-/m0/s1
• InChIKey: RVQZMFQNLUUDAV-IHPCNDPISA-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]-4-ethylbenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-ethylbenzamide
• Synonyms: 4-ethyl-N-[(3S,7S,8aS)-3-(4-hydroxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.484524
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9287755
• LogD (pH = 7.4): 1.925297
• Log P: 1.9288204
• Molar Refractivity: 111.6157 cm^3
• Polarizability: 42.67584 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: 2.16
• LOG S: -3.17
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4