3-[(3R,7S,8aS)-3-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2,6-dichlorophenyl)urea

• ChemBase ID: 705684
• Molecular Formular: C15H16Cl2N4O3
• Molecular Mass: 371.21854
• Monoisotopic Mass: 370.05994575
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(Cl)cccc1Cl)C
• Canonical SMILES: O=C(Nc1c(Cl)cccc1Cl)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C
• InChI: InChI=1S/C15H16Cl2N4O3/c1-7-14(23)21-6-8(5-11(21)13(22)18-7)19-15(24)20-12-9(16)3-2-4-10(12)17/h2-4,7-8,11H,5-6H2,1H3,(H,18,22)(H2,19,20,24)/t7-,8+,11+/m1/s1
• InChIKey: NCBJFANUHAXVJL-FYBVGQRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,7S,8aS)-3-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2,6-dichlorophenyl)urea
• IUPAC Traditional name: 3-[(3R,7S,8aS)-3-methyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2,6-dichlorophenyl)urea
• Synonyms: N-(2,6-dichlorophenyl)-N'-[(3R,7S,8aS)-3-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5535755
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.87964904
• LogD (pH = 7.4): 0.8769884
• Log P: 0.8796831
• Molar Refractivity: 89.4445 cm^3
• Polarizability: 34.15696 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.28
• LOG S: -1.81
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2