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

• ChemBase ID: 696300
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(ccc1)CC)CC(C)C
• Canonical SMILES: CCc1cccc(c1)NC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)CC(C)C
• InChI: InChI=1S/C20H28N4O3/c1-4-13-6-5-7-14(9-13)21-20(27)22-15-10-17-18(25)23-16(8-12(2)3)19(26)24(17)11-15/h5-7,9,12,15-17H,4,8,10-11H2,1-3H3,(H,23,25)(H2,21,22,27)/t15-,16+,17-/m0/s1
• InChIKey: VJIIGJYWOUADON-BBWFWOEESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.135172
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8836931
• LogD (pH = 7.4): 1.8836231
• Log P: 1.8836939
• Molar Refractivity: 103.1507 cm^3
• Polarizability: 39.347343 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.06
• LOG S: -2.7
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3