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

• ChemBase ID: 850943
• Molecular Formular: C15H17ClN4O4
• Molecular Mass: 352.77288
• Monoisotopic Mass: 352.09383272
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(Cl)cccc1)CO
• Canonical SMILES: OC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C15H17ClN4O4/c16-9-3-1-2-4-10(9)19-15(24)17-8-5-12-13(22)18-11(7-21)14(23)20(12)6-8/h1-4,8,11-12,21H,5-7H2,(H,18,22)(H2,17,19,24)/t8-,11-,12-/m0/s1
• InChIKey: XMJGKYFDOSVMHU-UWJYBYFXSA-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-(2-chlorophenyl)urea
• IUPAC Traditional name: 3-[(3S,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2-chlorophenyl)urea
• Synonyms: N-(2-chlorophenyl)-N'-[(3S,7S,8aS)-3-(hydroxymethyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

CALCULATED PROPERTIES

JChem

• Polarizability: 32.875786 Å^3
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.811962
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.7712903
• LogD (pH = 7.4): -0.772759
• Log P: -0.7712715
• Molar Refractivity: 86.1834 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 4
• Log P: 0.08
• LOG S: -1.55