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

• ChemBase ID: 353753
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)NC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)C
• InChI: InChI=1S/C17H22N4O3/c1-3-11-4-6-12(7-5-11)19-17(24)20-13-8-14-15(22)18-10(2)16(23)21(14)9-13/h4-7,10,13-14H,3,8-9H2,1-2H3,(H,18,22)(H2,19,20,24)/t10-,13-,14-/m0/s1
• InChIKey: GYCQWSNMBVPAIY-BPNCWPANSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.007874
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6295826
• LogD (pH = 7.4): 0.6294889
• Log P: 0.62958384
• Molar Refractivity: 89.4771 cm^3
• Polarizability: 33.84303 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.6
• LOG S: -2.03
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2