3-[(3S,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(4-ethylphenyl)urea

• ChemBase ID: 835269
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(cc1)CC)CO
• Canonical SMILES: CCc1ccc(cc1)NC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CO
• InChI: InChI=1S/C17H22N4O4/c1-2-10-3-5-11(6-4-10)18-17(25)19-12-7-14-15(23)20-13(9-22)16(24)21(14)8-12/h3-6,12-14,22H,2,7-9H2,1H3,(H,20,23)(H2,18,19,25)/t12-,13-,14-/m0/s1
• InChIKey: DQNJYZZMXYIFDG-IHRRRGAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(4-ethylphenyl)urea
• IUPAC Traditional name: 3-[(3S,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(4-ethylphenyl)urea
• Synonyms: N-(4-ethylphenyl)-N'-[(3S,7S,8aS)-3-(hydroxymethyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.560832
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.41732952
• LogD (pH = 7.4): -0.41759175
• Log P: -0.41732615
• Molar Refractivity: 91.0208 cm^3
• Polarizability: 34.502777 Å^3
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.65
• LOG S: -1.81
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 3