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

• ChemBase ID: 557366
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(ccc1)CC)[C@H](O)C
• Canonical SMILES: CCc1cccc(c1)NC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)[C@H](O)C
• InChI: InChI=1S/C18H24N4O4/c1-3-11-5-4-6-12(7-11)19-18(26)20-13-8-14-16(24)21-15(10(2)23)17(25)22(14)9-13/h4-7,10,13-15,23H,3,8-9H2,1-2H3,(H,21,24)(H2,19,20,26)/t10-,13+,14+,15+/m1/s1
• InChIKey: IVLBHLMSYPQJTR-KJEVXHAQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.595555
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -7.54224E-4
• LogD (pH = 7.4): -9.963388E-4
• Log P: -7.5113366E-4
• Molar Refractivity: 95.4396 cm^3
• Polarizability: 36.332962 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: 0.96
• LOG S: -2.4
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 3